CID 455343

Chembl1207747

Structural Information

Molecular Formula
C29H48O10S2
SMILES
C[C@@H]([C@H]1CCC2[C@@]1(CC=C3C2C[C@@H](C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)OS(=O)(=O)O)C)[C@@H](CCC(C)C)OC(=O)C
InChI
InChI=1S/C29H48O10S2/c1-17(2)7-10-26(37-19(4)30)18(3)22-8-9-23-21-16-27(39-41(34,35)36)25-15-20(38-40(31,32)33)11-13-29(25,6)24(21)12-14-28(22,23)5/h12,17-18,20-23,25-27H,7-11,13-16H2,1-6H3,(H,31,32,33)(H,34,35,36)/t18-,20-,21?,22+,23?,25?,26+,27-,28+,29+/m0/s1
InChIKey
XNXDXFXCAJBTJM-CWFRVOJDSA-N
Compound name
[(2S,3R)-2-[(3S,6S,10S,13S,17R)-10,13-dimethyl-3,6-disulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

620.26886 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.27614 231.8
[M+Na]+ 643.25808 228.5
[M-H]- 619.26158 228.4
[M+NH4]+ 638.30268 239.9
[M+K]+ 659.23202 229.1
[M+H-H2O]+ 603.26612 231.3
[M+HCOO]- 665.26706 221.5
[M+CH3COO]- 679.28271 255.3
[M+Na-2H]- 641.24353 235.3
[M]+ 620.26831 237.6
[M]- 620.26941 237.6
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.