CID 454474

Steroid c

Structural Information

Molecular Formula
C31H50O11S2
SMILES
CC(C)C(=C(C)C)CC1C2(C3C(CC4C3(CCC5C4CCC6C5(CC(C(C6)OS(=O)(=O)O)OS(=O)(=O)O)C)C)OC(O1)O2)C
InChI
InChI=1S/C31H50O11S2/c1-16(2)20(17(3)4)13-26-31(7)27-24(38-28(39-26)40-31)14-22-19-9-8-18-12-23(41-43(32,33)34)25(42-44(35,36)37)15-30(18,6)21(19)10-11-29(22,27)5/h16,18-19,21-28H,8-15H2,1-7H3,(H,32,33,34)(H,35,36,37)
InChIKey
ZPQDVOKIOAQODN-UHFFFAOYSA-N
Compound name
[1,3,7-trimethyl-22-(3-methyl-2-propan-2-ylbut-2-enyl)-9-sulfooxy-19,21,23-trioxahexacyclo[18.2.1.02,18.03,16.06,15.07,12]tricosan-10-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

233
Patents

662.2795 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.28678 230.4
[M+Na]+ 685.26872 228.3
[M-H]- 661.27222 228.1
[M+NH4]+ 680.31332 239.2
[M+K]+ 701.24266 232.5
[M+H-H2O]+ 645.27676 233.9
[M+HCOO]- 707.27770 213.5
[M+CH3COO]- 721.29335 265.4
[M+Na-2H]- 683.25417 245.6
[M]+ 662.27895 237.2
[M]- 662.28005 237.2
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.