CID 71587937

Potassium behenoyl hydroxyproline

Structural Information

Molecular Formula
C27H51NO4
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)N1C[C@@H](C[C@H]1C(=O)O)O
InChI
InChI=1S/C27H51NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(30)28-23-24(29)22-25(28)27(31)32/h24-25,29H,2-23H2,1H3,(H,31,32)/t24-,25+/m1/s1
InChIKey
WXQBLCNQDRNOHN-RPBOFIJWSA-N
Compound name
(2S,4R)-1-docosanoyl-4-hydroxypyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

10
Patents

453.3818 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.38908 224.2
[M+Na]+ 476.37102 222.4
[M-H]- 452.37452 220.0
[M+NH4]+ 471.41562 232.0
[M+K]+ 492.34496 216.9
[M+H-H2O]+ 436.37906 215.5
[M+HCOO]- 498.38000 235.3
[M+CH3COO]- 512.39565 232.7
[M+Na-2H]- 474.35647 214.3
[M]+ 453.38125 228.9
[M]- 453.38235 228.9
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.