CID 80318

Stearamidopropyl betaine

Structural Information

Molecular Formula
C25H51N2O3
SMILES
CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)O
InChI
InChI=1S/C25H50N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24(28)26-21-19-22-27(2,3)23-25(29)30/h4-23H2,1-3H3,(H-,26,28,29,30)/p+1
InChIKey
QVRMIJZFODZFNE-UHFFFAOYSA-O
Compound name
carboxymethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1497
Patents

427.38995 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.39723 233.9
[M+Na]+ 450.37917 242.0
[M-H]- 426.38267 228.3
[M+NH4]+ 445.42377 233.9
[M+K]+ 466.35311 236.6
[M+H-H2O]+ 410.38721 226.8
[M+HCOO]- 472.38815 243.5
[M+CH3COO]- 486.40380 231.9
[M+Na-2H]- 448.36462 221.1
[M]+ 427.38940 230.4
[M]- 427.39050 230.4
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