CID 61971

N-octadecyl-l-aspartic acid

Structural Information

Molecular Formula
C22H43NO4
SMILES
CCCCCCCCCCCCCCCCCCN[C@@H](CC(=O)O)C(=O)O
InChI
InChI=1S/C22H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20(22(26)27)19-21(24)25/h20,23H,2-19H2,1H3,(H,24,25)(H,26,27)/t20-/m0/s1
InChIKey
WAFABZJWXBXYNL-FQEVSTJZSA-N
Compound name
(2S)-2-(octadecylamino)butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

385.3192 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.326476 205.4
[M+Na]+ 408.308418 203.8
[M-H]- 384.311924 199.8
[M+NH4]+ 403.353023 210.1
[M+K]+ 424.282358 200.0
[M+H-H2O]+ 368.316460 197.5
[M+HCOO]- 430.317401 215.0
[M+CH3COO]- 444.333051 223.4
[M+Na-2H]- 406.293866 199.6
[M]+ 385.31865142 210.4
[M]- 385.31974858 210.4
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