CID 5277597

Schembl6805556

Structural Information

Molecular Formula
C32H44N2O9
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)C#N)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C32H44N2O9/c1-2-3-4-7-10-13-25(35)14-11-8-5-6-9-12-15-26(32(43,31(41)42)21-28(36)37)29(38)34-27(30(39)40)20-23-16-18-24(22-33)19-17-23/h12,15-19,26-27,43H,2-11,13-14,20-21H2,1H3,(H,34,38)(H,36,37)(H,39,40)(H,41,42)/b15-12+/t26-,27+,32+/m1/s1
InChIKey
LROQBKYHZMZDJG-CCBUEFOSSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-cyanophenyl)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

600.3047 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.31198 237.7
[M+Na]+ 623.29392 246.2
[M-H]- 599.29742 243.3
[M+NH4]+ 618.33852 245.0
[M+K]+ 639.26786 242.9
[M+H-H2O]+ 583.30196 237.0
[M+HCOO]- 645.30290 234.9
[M+CH3COO]- 659.31855 260.9
[M+Na-2H]- 621.27937 228.5
[M]+ 600.30415 233.7
[M]- 600.30525 233.7
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