CID 112456

61894-02-8

Structural Information

Molecular Formula
C26H45NO7
SMILES
CCCCCCCCCCCCCCCCCCN([C@@H](CC(=O)O)C(=O)O)C(=O)C=CC(=O)O
InChI
InChI=1S/C26H45NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27(23(28)18-19-24(29)30)22(26(33)34)21-25(31)32/h18-19,22H,2-17,20-21H2,1H3,(H,29,30)(H,31,32)(H,33,34)/t22-/m0/s1
InChIKey
QDDVIXOYMWJWSR-QFIPXVFZSA-N
Compound name
(2S)-2-[3-carboxyprop-2-enoyl(octadecyl)amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.3196 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.32688 223.7
[M+Na]+ 506.30882 231.8
[M-H]- 482.31232 222.8
[M+NH4]+ 501.35342 229.7
[M+K]+ 522.28276 228.8
[M+H-H2O]+ 466.31686 224.8
[M+HCOO]- 528.31780 220.7
[M+CH3COO]- 542.33345 240.0
[M+Na-2H]- 504.29427 212.9
[M]+ 483.31905 220.1
[M]- 483.32015 220.1
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

No patent data available for this compound.