CID 171121197

Sulfobacin sl8

Structural Information

Molecular Formula
C32H63NO6S
SMILES
CC(C)CCCCCCCCCCC(C(=O)N[C@H](CS(=O)(=O)O)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O
InChI
InChI=1S/C32H63NO6S/c1-27(2)22-18-14-10-6-5-7-12-16-20-24-30(34)29(26-40(37,38)39)33-32(36)31(35)25-21-17-13-9-8-11-15-19-23-28(3)4/h20,24,27-31,34-35H,5-19,21-23,25-26H2,1-4H3,(H,33,36)(H,37,38,39)/b24-20+/t29-,30-,31?/m1/s1
InChIKey
BRYXKLWSZGZYHO-OTHBYRDCSA-N
Compound name
(E,2S,3R)-3-hydroxy-2-[(2-hydroxy-13-methyltetradecanoyl)amino]-15-methylhexadec-4-ene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

589.4376 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.44488 249.6
[M+Na]+ 612.42682 253.2
[M-H]- 588.43032 243.5
[M+NH4]+ 607.47142 252.4
[M+K]+ 628.40076 255.9
[M+H-H2O]+ 572.43486 246.3
[M+HCOO]- 634.43580 241.1
[M+CH3COO]- 648.45145 257.0
[M+Na-2H]- 610.41227 233.9
[M]+ 589.43705 247.1
[M]- 589.43815 247.1
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.