CID 120909

Palmitoyl-l-aspartic acid

Structural Information

Molecular Formula
C20H37NO5
SMILES
CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChI
InChI=1S/C20H37NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(22)21-17(20(25)26)16-19(23)24/h17H,2-16H2,1H3,(H,21,22)(H,23,24)(H,25,26)/t17-/m0/s1
InChIKey
ZYJZBFYRVKLOAA-KRWDZBQOSA-N
Compound name
(2S)-2-(hexadecanoylamino)butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

885
Patents

371.26718 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.27446 198.2
[M+Na]+ 394.25640 197.5
[M-H]- 370.25990 193.1
[M+NH4]+ 389.30100 204.4
[M+K]+ 410.23034 194.8
[M+H-H2O]+ 354.26444 190.7
[M+HCOO]- 416.26538 206.0
[M+CH3COO]- 430.28103 219.0
[M+Na-2H]- 392.24185 192.4
[M]+ 371.26663 202.5
[M]- 371.26773 202.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe