CID 5277604

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

Structural Information

Molecular Formula
C35H53NO10
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OCCCC)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C35H53NO10/c1-3-5-7-10-13-16-27(37)17-14-11-8-9-12-15-18-29(35(45,34(43)44)25-31(38)39)32(40)36-30(33(41)42)24-26-19-21-28(22-20-26)46-23-6-4-2/h15,18-22,29-30,45H,3-14,16-17,23-25H2,1-2H3,(H,36,40)(H,38,39)(H,41,42)(H,43,44)/b18-15+/t29-,30+,35+/m1/s1
InChIKey
OFCNINYCEOTRQL-XSRFUOEWSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-2-(4-butoxyphenyl)-1-carboxyethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

647.36694 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.37422 234.4
[M+Na]+ 670.35616 240.7
[M-H]- 646.35966 237.4
[M+NH4]+ 665.40076 241.7
[M+K]+ 686.33010 239.2
[M+H-H2O]+ 630.36420 233.2
[M+HCOO]- 692.36514 229.7
[M+CH3COO]- 706.38079 265.6
[M+Na-2H]- 668.34161 221.6
[M]+ 647.36639 231.6
[M]- 647.36749 231.6
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