CID 5277654

Schembl14190659

Structural Information

Molecular Formula
C31H44N4O9
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)N=[N+]=[N-])C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C31H44N4O9/c1-2-3-4-7-10-13-24(36)14-11-8-5-6-9-12-15-25(31(44,30(42)43)21-27(37)38)28(39)33-26(29(40)41)20-22-16-18-23(19-17-22)34-35-32/h12,15-19,25-26,44H,2-11,13-14,20-21H2,1H3,(H,33,39)(H,37,38)(H,40,41)(H,42,43)/b15-12+/t25-,26+,31+/m1/s1
InChIKey
WIVACDSFNKUFND-FJOVDUCCSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-2-(4-azidophenyl)-1-carboxyethyl]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

616.31085 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.31813 235.4
[M+Na]+ 639.30007 246.1
[M-H]- 615.30357 245.9
[M+NH4]+ 634.34467 244.5
[M+K]+ 655.27401 242.3
[M+H-H2O]+ 599.30811 225.7
[M+HCOO]- 661.30905 232.8
[M+CH3COO]- 675.32470 259.6
[M+Na-2H]- 637.28552 224.7
[M]+ 616.31030 224.3
[M]- 616.31140 224.3
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