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N(1),N(10)-Di-n-octyl-N(1),N(5),N(10)-tris(2,3-dihydroxybenzoyl)-1,5,10-triazadecane
SpectraBase Compound ID CDOPBHF0lKU
InChI InChI=1S/C44H63N3O9/c1-3-5-7-9-11-13-27-45(42(54)33-21-17-24-36(48)39(33)51)29-15-16-30-47(44(56)35-23-19-26-38(50)41(35)53)32-20-31-46(28-14-12-10-8-6-4-2)43(55)34-22-18-25-37(49)40(34)52/h17-19,21-26,48-53H,3-16,20,27-32H2,1-2H3
InChIKey TXOGQVVKBMRFFL-UHFFFAOYSA-N
Mol Weight 778.0 g/mol
Molecular Formula C44H63N3O9
Exact Mass 777.456431 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID BkSE9XPCnUx
Name N(1),N(10)-Di-n-octyl-N(1),N(5),N(10)-tris(2,3-dihydroxybenzoyl)-1,5,10-triazadecane
CAS Registry Number 79664-34-9
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C44H63N3O9
InChI InChI=1S/C44H63N3O9/c1-3-5-7-9-11-13-27-45(42(54)33-21-17-24-36(48)39(33)51)29-15-16-30-47(44(56)35-23-19-26-38(50)41(35)53)32-20-31-46(28-14-12-10-8-6-4-2)43(55)34-22-18-25-37(49)40(34)52/h17-19,21-26,48-53H,3-16,20,27-32H2,1-2H3
InChIKey TXOGQVVKBMRFFL-UHFFFAOYSA-N
Molecular Weight 778.000 g/mol
SMILES Oc1c(c(C(N(CCCN(C(c2c(c(ccc2)O)O)=O)CCCCCCCC)CCCCN(C(c2c(c(O)ccc2)O)=O)CCCCCCCC)=O)ccc1)O
SPLASH splash10-000i-0900000000-bd416413fcb9d30b429d
Source of Spectrum J-46-5236-0
Synonyms N-[4-((2,3-dihydroxybenzoyl){3-[(2,3-dihydroxybenzoyl)(octyl)amino]propyl}amino)butyl]-2,3-dihydroxy-N-octylbenzamide
Wiley ID 1416842