CID 171121196

Sulfobacin sl3

Structural Information

Molecular Formula
C33H65NO6S
SMILES
CC(C)CCCCCCCCCCCC[C@H]([C@H](CS(=O)(=O)O)NC(=O)C(=O)CCCCCCCCCCC(C)C)O
InChI
InChI=1S/C33H65NO6S/c1-28(2)23-19-15-11-7-5-6-8-13-17-21-25-31(35)30(27-41(38,39)40)34-33(37)32(36)26-22-18-14-10-9-12-16-20-24-29(3)4/h28-31,35H,5-27H2,1-4H3,(H,34,37)(H,38,39,40)/t30-,31+/m0/s1
InChIKey
SIBVETDUXFZAJV-IOWSJCHKSA-N
Compound name
(2R,3R)-3-hydroxy-16-methyl-2-[(13-methyl-2-oxotetradecanoyl)amino]heptadecane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

603.45325 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.46053 254.5
[M+Na]+ 626.44247 258.9
[M-H]- 602.44597 248.4
[M+NH4]+ 621.48707 259.6
[M+K]+ 642.41641 262.0
[M+H-H2O]+ 586.45051 252.3
[M+HCOO]- 648.45145 247.2
[M+CH3COO]- 662.46710 262.5
[M+Na-2H]- 624.42792 239.0
[M]+ 603.45270 253.4
[M]- 603.45380 253.4
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

No patent data available for this compound.