CID 42640657

Chembl1615682

Structural Information

Molecular Formula
C27H44O14S2
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C=C)CC[C@@H]4[C@@]3(CC[C@@H]([C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)OS(=O)(=O)O)O)OS(=O)(=O)O)CO
InChI
InChI=1S/C27H44O14S2/c1-3-14-4-6-16-15-5-7-18-23(39-25-22(31)24(41-43(35,36)37)21(30)20(12-28)38-25)19(40-42(32,33)34)9-11-27(18,13-29)17(15)8-10-26(14,16)2/h3,14-25,28-31H,1,4-13H2,2H3,(H,32,33,34)(H,35,36,37)/t14-,15-,16-,17-,18-,19-,20+,21+,22+,23+,24-,25-,26+,27-/m0/s1
InChIKey
WUJFWRYOPRJJBL-YFWYBDIGSA-N
Compound name
[(3S,4R,5R,8S,9S,10S,13R,14S,17R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-17-ethenyl-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

656.2172 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.22448 227.6
[M+Na]+ 679.20642 232.7
[M-H]- 655.20992 223.6
[M+NH4]+ 674.25102 228.8
[M+K]+ 695.18036 227.9
[M+H-H2O]+ 639.21446 217.3
[M+HCOO]- 701.21540 231.0
[M+CH3COO]- 715.23105 256.0
[M+Na-2H]- 677.19187 243.2
[M]+ 656.21665 232.2
[M]- 656.21775 232.2
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.