CID 44152212

Oleamidopropyl hydroxysultaine

Structural Information

Molecular Formula
C26H53N2O5S
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)NCCC[N+](C)(C)CC(CS(=O)(=O)O)O
InChI
InChI=1S/C26H52N2O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-26(30)27-21-19-22-28(2,3)23-25(29)24-34(31,32)33/h11-12,25,29H,4-10,13-24H2,1-3H3,(H-,27,30,31,32,33)/p+1/b12-11-
InChIKey
CNIGBCBFYDWQHS-QXMHVHEDSA-O
Compound name
(2-hydroxy-3-sulfopropyl)-dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1511
Patents

505.36752 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.37480 237.8
[M+Na]+ 528.35674 242.4
[M-H]- 504.36024 233.1
[M+NH4]+ 523.40134 238.0
[M+K]+ 544.33068 239.2
[M+H-H2O]+ 488.36478 227.8
[M+HCOO]- 550.36572 246.4
[M+CH3COO]- 564.38137 237.3
[M+Na-2H]- 526.34219 223.2
[M]+ 505.36697 234.9
[M]- 505.36807 234.9
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.