CID 6480417

2-{1-[1-carboxy-2-(4-trifluoromethyl-phenyl)-ethylcarbamoyl]-10-oxo-heptadec-2-enyl}-2-hydroxy-succinic acid

Structural Information

Molecular Formula
C32H44F3NO9
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)C(F)(F)F)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C32H44F3NO9/c1-2-3-4-7-10-13-24(37)14-11-8-5-6-9-12-15-25(31(45,30(43)44)21-27(38)39)28(40)36-26(29(41)42)20-22-16-18-23(19-17-22)32(33,34)35/h12,15-19,25-26,45H,2-11,13-14,20-21H2,1H3,(H,36,40)(H,38,39)(H,41,42)(H,43,44)/b15-12+/t25-,26+,31+/m1/s1
InChIKey
AHVORKHKXZBNPP-FJOVDUCCSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

643.2968 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.30408 220.3
[M+Na]+ 666.28602 227.1
[M-H]- 642.28952 226.2
[M+NH4]+ 661.33062 228.6
[M+K]+ 682.25996 227.1
[M+H-H2O]+ 626.29406 217.4
[M+HCOO]- 688.29500 217.2
[M+CH3COO]- 702.31065 262.4
[M+Na-2H]- 664.27147 209.4
[M]+ 643.29625 215.5
[M]- 643.29735 215.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe