CID 10794812

Chembl1207854

Structural Information

Molecular Formula
C33H56O12S
SMILES
C[C@H](/C=C/[C@@H](COS(=O)(=O)O)C(C)C)[C@H]1C[C@@H]([C@@H]2[C@@]1(CC[C@H]3[C@]2(C[C@H]([C@@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)C)O)O)C)O
InChI
InChI=1S/C33H56O12S/c1-17(2)19(15-44-46(40,41)42)7-6-18(3)21-13-23(34)29-32(21,5)11-9-26-31(4)10-8-20(12-22(31)24(35)14-33(26,29)39)45-30-28(38)27(37)25(36)16-43-30/h6-7,17-30,34-39H,8-16H2,1-5H3,(H,40,41,42)/b7-6+/t18-,19+,20+,21-,22-,23+,24-,25-,26-,27+,28-,29-,30+,31+,32-,33+/m1/s1
InChIKey
HOPGMEPQEXMAFV-DZHKRNPFSA-N
Compound name
[(E,2S,5R)-2-propan-2-yl-5-[(3S,5S,6R,8S,9R,10S,13R,14S,15S,17R)-6,8,15-trihydroxy-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hex-3-enyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

676.34924 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.35652 238.9
[M+Na]+ 699.33846 242.8
[M-H]- 675.34196 236.5
[M+NH4]+ 694.38306 240.3
[M+K]+ 715.31240 237.4
[M+H-H2O]+ 659.34650 226.6
[M+HCOO]- 721.34744 242.2
[M+CH3COO]- 735.36309 264.8
[M+Na-2H]- 697.32391 258.8
[M]+ 676.34869 247.4
[M]- 676.34979 247.4
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.