CID 6480363

(2s)-2-[(e,1s)-1-[[(1s)-1-[[4-(3-chlorophenyl)phenyl]methyl]-2-hydroxy-2-oxo-ethyl]carbamoyl]-10-oxo-heptadec-2-enyl]-2-hydroxy-butanedioic acid

Structural Information

Molecular Formula
C37H48ClNO9
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)C2=CC(=CC=C2)Cl)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C37H48ClNO9/c1-2-3-4-7-10-16-30(40)17-11-8-5-6-9-12-18-31(37(48,36(46)47)25-33(41)42)34(43)39-32(35(44)45)23-26-19-21-27(22-20-26)28-14-13-15-29(38)24-28/h12-15,18-22,24,31-32,48H,2-11,16-17,23,25H2,1H3,(H,39,43)(H,41,42)(H,44,45)(H,46,47)/b18-12+/t31-,32+,37+/m1/s1
InChIKey
HUWGNYOFXUOUPQ-IUSVTSJZSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-chlorophenyl)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

4
Patents

685.30176 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 686.30904 225.4
[M+Na]+ 708.29098 234.7
[M-H]- 684.29448 229.5
[M+NH4]+ 703.33558 233.3
[M+K]+ 724.26492 231.1
[M+H-H2O]+ 668.29902 251.6
[M+HCOO]- 730.29996 226.4
[M+CH3COO]- 744.31561 270.3
[M+Na-2H]- 706.27643 249.2
[M]+ 685.30121 224.5
[M]- 685.30231 224.5
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