CID 44566799

Halistanol sulfonic acid g

Structural Information

Molecular Formula
C28H50O12S3
SMILES
C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@@H]4[C@@]3(C[C@@H]([C@H](C4)OS(=O)(=O)O)OS(=O)(=O)O)C)OS(=O)(=O)O)C
InChI
InChI=1S/C28H50O12S3/c1-16(2)17(3)7-8-18(4)20-9-10-21-19-13-24(38-41(29,30)31)23-14-25(39-42(32,33)34)26(40-43(35,36)37)15-28(23,6)22(19)11-12-27(20,21)5/h16-26H,7-15H2,1-6H3,(H,29,30,31)(H,32,33,34)(H,35,36,37)/t17-,18+,19-,20+,21-,22-,23+,24-,25-,26-,27+,28+/m0/s1
InChIKey
WBHAMVHLRVKJRH-VZAWWNCJSA-N
Compound name
[(2S,3S,5S,6S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

674.24646 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.25374 232.8
[M+Na]+ 697.23568 226.8
[M-H]- 673.23918 225.2
[M+NH4]+ 692.28028 237.1
[M+K]+ 713.20962 227.7
[M+H-H2O]+ 657.24372 234.4
[M+HCOO]- 719.24466 215.6
[M+CH3COO]- 733.26031 259.7
[M+Na-2H]- 695.22113 244.3
[M]+ 674.24591 238.1
[M]- 674.24701 238.1
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.