CID 94481

3397-16-8

Structural Information

Molecular Formula
C23H43NO5
SMILES
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C23H43NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)24-20(23(28)29)18-19-22(26)27/h20H,2-19H2,1H3,(H,24,25)(H,26,27)(H,28,29)/t20-/m0/s1
InChIKey
ATFFFUXLAJBBDE-FQEVSTJZSA-N
Compound name
(2S)-2-(octadecanoylamino)pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

3
References

12030
Patents

413.31412 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.32140 211.2
[M+Na]+ 436.30334 222.0
[M-H]- 412.30684 208.9
[M+NH4]+ 431.34794 215.2
[M+K]+ 452.27728 205.9
[M+H-H2O]+ 396.31138 203.2
[M+HCOO]- 458.31232 215.7
[M+CH3COO]- 472.32797 227.8
[M+Na-2H]- 434.28879 203.9
[M]+ 413.31357 210.7
[M]- 413.31467 210.7
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