CID 5277599

Schembl6805743

Structural Information

Molecular Formula
C31H44N2O11
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)[N+](=O)[O-])C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C31H44N2O11/c1-2-3-4-7-10-13-24(34)14-11-8-5-6-9-12-15-25(31(42,30(40)41)21-27(35)36)28(37)32-26(29(38)39)20-22-16-18-23(19-17-22)33(43)44/h12,15-19,25-26,42H,2-11,13-14,20-21H2,1H3,(H,32,37)(H,35,36)(H,38,39)(H,40,41)/b15-12+/t25-,26+,31+/m1/s1
InChIKey
GREDVZNXVXTVER-FJOVDUCCSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-nitrophenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

620.2945 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.30178 226.2
[M+Na]+ 643.28372 231.9
[M-H]- 619.28722 233.6
[M+NH4]+ 638.32832 235.5
[M+K]+ 659.25766 231.0
[M+H-H2O]+ 603.29176 217.1
[M+HCOO]- 665.29270 220.9
[M+CH3COO]- 679.30835 251.0
[M+Na-2H]- 641.26917 214.7
[M]+ 620.29395 218.8
[M]- 620.29505 218.8
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