CID 6480367

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

Structural Information

Molecular Formula
C38H48F3NO10
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OC2=CC=CC(=C2)C(F)(F)F)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C38H48F3NO10/c1-2-3-4-7-10-15-28(43)16-11-8-5-6-9-12-18-31(37(51,36(49)50)25-33(44)45)34(46)42-32(35(47)48)23-26-19-21-29(22-20-26)52-30-17-13-14-27(24-30)38(39,40)41/h12-14,17-22,24,31-32,51H,2-11,15-16,23,25H2,1H3,(H,42,46)(H,44,45)(H,47,48)(H,49,50)/b18-12+/t31-,32+,37+/m1/s1
InChIKey
ZSWZFENZSKRIIM-IUSVTSJZSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-[3-(trifluoromethyl)phenoxy]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

735.32306 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 736.33034 228.2
[M+Na]+ 758.31228 236.0
[M-H]- 734.31578 234.2
[M+NH4]+ 753.35688 237.7
[M+K]+ 774.28622 234.6
[M+H-H2O]+ 718.32032 226.6
[M+HCOO]- 780.32126 228.7
[M+CH3COO]- 794.33691 278.8
[M+Na-2H]- 756.29773 216.9
[M]+ 735.32251 224.4
[M]- 735.32361 224.4
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