CID 56842420

Pyroglutamyl behenate

Structural Information

Molecular Formula
C27H51NO3
SMILES
CCCCCCCCCCCCCCCCCCCCCCOC(=O)[C@@H]1CCC(=O)N1
InChI
InChI=1S/C27H51NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-31-27(30)25-22-23-26(29)28-25/h25H,2-24H2,1H3,(H,28,29)/t25-/m0/s1
InChIKey
GKCVFDIGISJVBA-VWLOTQADSA-N
Compound name
docosyl (2S)-5-oxopyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

437.3869 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.39418 221.3
[M+Na]+ 460.37612 219.5
[M-H]- 436.37962 218.1
[M+NH4]+ 455.42072 230.3
[M+K]+ 476.35006 213.6
[M+H-H2O]+ 420.38416 211.9
[M+HCOO]- 482.38510 234.8
[M+CH3COO]- 496.40075 231.2
[M+Na-2H]- 458.36157 213.5
[M]+ 437.38635 226.8
[M]- 437.38745 226.8
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

patents stripe