CID 5277627

2-{1-[1-carboxy-2-(3'-trifluoromethyl-biphenyl-4-yl)-ethylcarbamoyl]-10-oxo-heptadec-2-enyl}-2-hydroxy-succinic acid

Structural Information

Molecular Formula
C38H48F3NO9
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)C2=CC(=CC=C2)C(F)(F)F)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C38H48F3NO9/c1-2-3-4-7-10-16-30(43)17-11-8-5-6-9-12-18-31(37(51,36(49)50)25-33(44)45)34(46)42-32(35(47)48)23-26-19-21-27(22-20-26)28-14-13-15-29(24-28)38(39,40)41/h12-15,18-22,24,31-32,51H,2-11,16-17,23,25H2,1H3,(H,42,46)(H,44,45)(H,47,48)(H,49,50)/b18-12+/t31-,32+,37+/m1/s1
InChIKey
PMRBBVNXDBAQQX-IUSVTSJZSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-[3-(trifluoromethyl)phenyl]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

2
Patents

719.3281 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.33538 224.9
[M+Na]+ 742.31732 233.3
[M-H]- 718.32082 230.5
[M+NH4]+ 737.36192 233.8
[M+K]+ 758.29126 232.0
[M+H-H2O]+ 702.32536 223.3
[M+HCOO]- 764.32630 225.6
[M+CH3COO]- 778.34195 276.8
[M+Na-2H]- 740.30277 214.1
[M]+ 719.32755 220.6
[M]- 719.32865 220.6
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