CID 5277615

Chembl2312023

Structural Information

Molecular Formula
C35H53NO10
SMILES
CCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OCCC(C)C)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C35H53NO10/c1-4-5-6-11-14-27(37)15-12-9-7-8-10-13-16-29(35(45,34(43)44)24-31(38)39)32(40)36-30(33(41)42)23-26-17-19-28(20-18-26)46-22-21-25(2)3/h13,16-20,25,29-30,45H,4-12,14-15,21-24H2,1-3H3,(H,36,40)(H,38,39)(H,41,42)(H,43,44)/b16-13+/t29-,30+,35+/m1/s1
InChIKey
GEYRYKYKYSVOKV-CNMYIKHYSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxoheptadec-3-en-2-yl]-2-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

647.36694 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.37422 233.9
[M+Na]+ 670.35616 240.6
[M-H]- 646.35966 238.2
[M+NH4]+ 665.40076 242.8
[M+K]+ 686.33010 239.7
[M+H-H2O]+ 630.36420 233.2
[M+HCOO]- 692.36514 226.8
[M+CH3COO]- 706.38079 266.5
[M+Na-2H]- 668.34161 221.7
[M]+ 647.36639 231.4
[M]- 647.36749 231.4
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

No patent data available for this compound.