CID 5278636

(2s)-2-[(e,2s)-1-[[(1s)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid

Structural Information

Molecular Formula
C31H45NO10
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C31H45NO10/c1-2-3-4-7-10-13-23(33)14-11-8-5-6-9-12-15-25(31(42,30(40)41)21-27(35)36)28(37)32-26(29(38)39)20-22-16-18-24(34)19-17-22/h12,15-19,25-26,34,42H,2-11,13-14,20-21H2,1H3,(H,32,37)(H,35,36)(H,38,39)(H,40,41)/b15-12+/t25-,26+,31+/m1/s1
InChIKey
QSQIZTATOSQHOO-FJOVDUCCSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

591.3043 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.31158 219.5
[M+Na]+ 614.29352 225.4
[M-H]- 590.29702 223.4
[M+NH4]+ 609.33812 224.6
[M+K]+ 630.26746 222.4
[M+H-H2O]+ 574.30156 217.5
[M+HCOO]- 636.30250 214.7
[M+CH3COO]- 650.31815 253.0
[M+Na-2H]- 612.27897 207.6
[M]+ 591.30375 215.1
[M]- 591.30485 215.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe