CID 171037423

Chebi:229932

Structural Information

Molecular Formula
C22H42N2O6
SMILES
CC(C)CCCCCCCCCCCC(CC(=O)NCC(=O)N[C@@H](CO)C(=O)O)O
InChI
InChI=1S/C22H42N2O6/c1-17(2)12-10-8-6-4-3-5-7-9-11-13-18(26)14-20(27)23-15-21(28)24-19(16-25)22(29)30/h17-19,25-26H,3-16H2,1-2H3,(H,23,27)(H,24,28)(H,29,30)/t18?,19-/m0/s1
InChIKey
VCTUHENJCLPYPI-GGYWPGCISA-N
Compound name
(2S)-3-hydroxy-2-[[2-[(3-hydroxy-15-methylhexadecanoyl)amino]acetyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.3043 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.31158 217.6
[M+Na]+ 453.29352 225.6
[M-H]- 429.29702 217.7
[M+NH4]+ 448.33812 219.0
[M+K]+ 469.26746 220.9
[M+H-H2O]+ 413.30156 204.8
[M+HCOO]- 475.30250 210.9
[M+CH3COO]- 489.31815 231.3
[M+Na-2H]- 451.27897 206.4
[M]+ 430.30375 210.2
[M]- 430.30485 210.2
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.