| SpectraBase Spectrum ID |
7VBQkXr1w4U |
| Name |
Mycostatin |
| CAS Registry Number |
1400-61-9 |
| Collision Energy |
50 eV |
| Copyright |
Copyright © 2012-2025 Herbert Oberacher. All Rights Reserved. |
| Exact Mass |
925.503499942 u |
| Formula |
C47H75NO17 |
| InChI |
InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31?,32?,33?,34?,35?,36?,37?,38?,40?,41-,42+,43+,44-,46+,47+/m0/s1 |
| InChIKey |
VQOXZBDYSJBXMA-RKEBNKJGSA-N |
| Instrument Name |
QStar XL, AB Sciex |
| Ion Polarity |
P |
| Ionization Type |
ESI+ |
| Molecular Weight |
926.107 g/mol |
| Nominal Mass |
925 u |
| Precursor Ion |
[M+H]+ |
| Precursor m/z |
926.511 |
| SMILES |
O[C@@]12CC(C(CCC(CC(O)CC(CC(O[C@]([C@@]([C@@]([C@](\C=C\C=C\CC\C=C\C=C\C=C\C=C\C(CC(O2)C(C(O)C1)C(O)=O)O[C@]1(O[C@@]([C@@](O)([C@](N)([C@@]1(O)[H])[H])[H])(C)[H])[H])(C)[H])(O)[H])(C)[H])(C)[H])=O)O)O)O)O |
| Selected Ion Charge |
1 |
| Source of Spectrum |
Herbert Oberacher, Institute of Legal Medicine, Innsbruck/Austria |
| Spectrum Type |
ms2 |
| Synonyms |
(4E,6E,8E,10E,14E,16E,18S,19R,20R,21S,35S)-3-[(2S,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-19,25,27,29,32,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,14,16-hexaene-38-carboxylic acid |
| Technique |
Q-TOF |
| Wiley ID |
MSforID_+_599.10 |
