CID 172407839

Chebi:231946

Structural Information

Molecular Formula
C18H37NO4S
SMILES
CCCCCCCCCCCCCCCC(=O)[C@H](CS(=O)(=O)O)N
InChI
InChI=1S/C18H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24(21,22)23/h17H,2-16,19H2,1H3,(H,21,22,23)/t17-/m0/s1
InChIKey
JMWZDARYSHUMOG-KRWDZBQOSA-N
Compound name
(2R)-2-amino-3-oxooctadecane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.24432 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.25160 192.3
[M+Na]+ 386.23354 193.2
[M-H]- 362.23704 188.3
[M+NH4]+ 381.27814 203.8
[M+K]+ 402.20748 188.9
[M+H-H2O]+ 346.24158 185.1
[M+HCOO]- 408.24252 203.4
[M+CH3COO]- 422.25817 215.9
[M+Na-2H]- 384.21899 187.9
[M]+ 363.24377 198.1
[M]- 363.24487 198.1
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.