CID 6480416

Schembl6805646

Structural Information

Molecular Formula
C35H47NO9S
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)C2=CSC=C2)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C35H47NO9S/c1-2-3-4-7-10-13-28(37)14-11-8-5-6-9-12-15-29(35(45,34(43)44)23-31(38)39)32(40)36-30(33(41)42)22-25-16-18-26(19-17-25)27-20-21-46-24-27/h12,15-21,24,29-30,45H,2-11,13-14,22-23H2,1H3,(H,36,40)(H,38,39)(H,41,42)(H,43,44)/b15-12+/t29-,30+,35+/m1/s1
InChIKey
LZAQGWOMMWVPAW-WQXSTRFNSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-thiophen-3-ylphenyl)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

657.2972 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.30448 260.1
[M+Na]+ 680.28642 243.7
[M-H]- 656.28992 235.0
[M+NH4]+ 675.33102 241.4
[M+K]+ 696.26036 249.4
[M+H-H2O]+ 640.29446 251.6
[M+HCOO]- 702.29540 233.5
[M+CH3COO]- 716.31105 262.7
[M+Na-2H]- 678.27187 248.7
[M]+ 657.29665 233.3
[M]- 657.29775 233.3
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