CID 171121195

(2r,3r)-3-hydroxy-16-methyl-2-(13-methyltetradecanoylamino)heptadecane-1-sulfonic acid

Structural Information

Molecular Formula
C33H67NO5S
SMILES
CC(C)CCCCCCCCCCCC[C@H]([C@H](CS(=O)(=O)O)NC(=O)CCCCCCCCCCCC(C)C)O
InChI
InChI=1S/C33H67NO5S/c1-29(2)24-20-16-12-8-5-6-10-14-18-22-26-32(35)31(28-40(37,38)39)34-33(36)27-23-19-15-11-7-9-13-17-21-25-30(3)4/h29-32,35H,5-28H2,1-4H3,(H,34,36)(H,37,38,39)/t31-,32+/m0/s1
InChIKey
XNCYPWLNVMCDKU-AJQTZOPKSA-N
Compound name
(2R,3R)-3-hydroxy-16-methyl-2-(13-methyltetradecanoylamino)heptadecane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

589.474 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.48128 255.5
[M+Na]+ 612.46322 259.4
[M-H]- 588.46672 246.6
[M+NH4]+ 607.50782 257.9
[M+K]+ 628.43716 262.3
[M+H-H2O]+ 572.47126 252.4
[M+HCOO]- 634.47220 249.8
[M+CH3COO]- 648.48785 260.6
[M+Na-2H]- 610.44867 239.1
[M]+ 589.47345 254.0
[M]- 589.47455 254.0
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.