| SpectraBase Spectrum ID |
JTPqnupfvxc |
| Name |
[4-[4-[(2S)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methoxy-3-oxo-(1,2,3-(13C)3)propyl]-2,6-diiodo-(1,2,3,4,5,6-(13C)6)cyclohexa-1,3,5-trien-1-yl]oxy-2-iodo-phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate |
| Comments |
Original formula: C15[13C]9H12F14I3NO6 |
| Copyright |
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula |
C24H12F14I3NO6 |
| InChI |
InChI=1S/C24H12F14I3NO6/c1-46-16(43)13(42-17(44)19(25,26)21(29,30)23(33,34)35)6-8-4-11(40)15(12(41)5-8)47-9-2-3-14(10(39)7-9)48-18(45)20(27,28)22(31,32)24(36,37)38/h2-5,7,13H,6H2,1H3,(H,42,44)/t13-/m0/s1/i4+1,5+1,6+1,8+1,11+1,12+1,13+1,15+1,16+1 |
| InChIKey |
FSWFDBYACYFWMM-HSUOWDAASA-N |
| Instrument Name |
Hewlett-Packard 5890 Series II-Finnigan MAT Incos XL |
| Ionization Type |
EI |
| Literature Reference DOI |
10.1002_(SICI)1097-0231(19991015)13_19_1924 |
| Molecular Weight |
1065.983 g/mol |
| SMILES |
[13cH]1[13c]([13cH][13c]([13c](Oc2cc(c(cc2)OC(=O)C(C(C(F)(F)F)(F)F)(F)F)I)[13c]1I)I)[13CH2][13C@@]([H])([13C](=O)OC)NC(C(C(C(F)(F)F)(F)F)(F)F)=O |
| SPLASH |
splash10-017i-9843121110-e805204339688a7a6d7c |
| Source of Spectrum |
RCM-13-1926-Figure 2 |
| Wiley ID |
1838984 |
![[4-[4-[(2S)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methoxy-3-oxo-(1,2,3-(13C)3)propyl]-2,6-diiodo-(1,2,3,4,5,6-(13C)6)cyclohexa-1,3,5-trien-1-yl]oxy-2-iodo-phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate](/api/spectrum/JTPqnupfvxc/structure.png?h=300&w=458 "[4-[4-[(2S)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methoxy-3-oxo-(1,2,3-(13C)3)propyl]-2,6-diiodo-(1,2,3,4,5,6-(13C)6)cyclohexa-1,3,5-trien-1-yl]oxy-2-iodo-phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate")
