CID 170315540

5-amino-2-(3-hydroxy-14-methylpentadecanamido) pentanoic acid

Structural Information

Molecular Formula
C21H42N2O4
SMILES
CC(C)CCCCCCCCCCC(CC(=O)NC(CCCN)C(=O)O)O
InChI
InChI=1S/C21H42N2O4/c1-17(2)12-9-7-5-3-4-6-8-10-13-18(24)16-20(25)23-19(21(26)27)14-11-15-22/h17-19,24H,3-16,22H2,1-2H3,(H,23,25)(H,26,27)
InChIKey
KNRXJYLKEKMAHW-UHFFFAOYSA-N
Compound name
5-amino-2-[(3-hydroxy-14-methylpentadecanoyl)amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

386.31445 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.32173 205.9
[M+Na]+ 409.30367 203.5
[M-H]- 385.30717 200.1
[M+NH4]+ 404.34827 209.4
[M+K]+ 425.27761 201.1
[M+H-H2O]+ 369.31171 197.9
[M+HCOO]- 431.31265 206.2
[M+CH3COO]- 445.32830 226.4
[M+Na-2H]- 407.28912 197.3
[M]+ 386.31390 207.2
[M]- 386.31500 207.2
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