CID 455338

Ibisterol sulfate

Structural Information

Molecular Formula
C31H52O12S3
SMILES
CC1CC1(CC[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CC=C4C3C[C@@H](C5[C@@]4(C[C@@H]([C@H](C5)OS(=O)(=O)O)OS(=O)(=O)O)C)OS(=O)(=O)O)C)C)C(C)C
InChI
InChI=1S/C31H52O12S3/c1-18(2)31(16-20(31)4)13-8-19(3)21-9-11-30(7)23-14-25(41-44(32,33)34)24-15-26(42-45(35,36)37)27(43-46(38,39)40)17-28(24,5)22(23)10-12-29(21,30)6/h10,18-21,23-27H,8-9,11-17H2,1-7H3,(H,32,33,34)(H,35,36,37)(H,38,39,40)/t19-,20?,21-,23?,24?,25+,26+,27+,28-,29-,30+,31?/m1/s1
InChIKey
FWGYFSFKAJGECF-HJDVAISOSA-N
Compound name
[(2S,3S,6S,10S,13R,14S,17R)-10,13,14-trimethyl-17-[(2R)-4-(2-methyl-1-propan-2-ylcyclopropyl)butan-2-yl]-2,3-disulfooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

712.2621 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.26938 229.7
[M+Na]+ 735.25132 226.1
[M-H]- 711.25482 224.6
[M+NH4]+ 730.29592 231.9
[M+K]+ 751.22526 228.0
[M+H-H2O]+ 695.25936 234.2
[M+HCOO]- 757.26030 212.7
[M+CH3COO]- 771.27595 264.6
[M+Na-2H]- 733.23677 245.7
[M]+ 712.26155 241.1
[M]- 712.26265 241.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.