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
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 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.