CID 6441846

Einecs 277-607-4

Structural Information

Molecular Formula
C26H53N2O6S
SMILES
CCCCCCCC/C=C/CCCCCCCC(=O)NCC[N+](C)(CCO)CC(CS(=O)(=O)O)O
InChI
InChI=1S/C26H52N2O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(31)27-19-20-28(2,21-22-29)23-25(30)24-35(32,33)34/h10-11,25,29-30H,3-9,12-24H2,1-2H3,(H-,27,31,32,33,34)/p+1/b11-10+
InChIKey
DUGQFSLZSYUOCE-ZHACJKMWSA-O
Compound name
2-hydroxyethyl-(2-hydroxy-3-sulfopropyl)-methyl-[2-[[(E)-octadec-9-enoyl]amino]ethyl]azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

521.3624 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.36968 237.3
[M+Na]+ 544.35162 240.3
[M-H]- 520.35512 232.7
[M+NH4]+ 539.39622 235.9
[M+K]+ 560.32556 237.1
[M+H-H2O]+ 504.35966 226.2
[M+HCOO]- 566.36060 244.1
[M+CH3COO]- 580.37625 236.9
[M+Na-2H]- 542.33707 221.7
[M]+ 521.36185 233.1
[M]- 521.36295 233.1
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.