CID 42640651

Chembl1615680

Structural Information

Molecular Formula
C27H44O11S
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)O)CO
InChI
InChI=1S/C27H44O11S/c1-3-14-4-6-16-15-5-7-18-23(19(30)9-11-27(18,13-29)17(15)8-10-26(14,16)2)37-25-22(32)24(38-39(33,34)35)21(31)20(12-28)36-25/h3,14-25,28-32H,1,4-13H2,2H3,(H,33,34,35)/t14-,15-,16-,17-,18-,19-,20+,21+,22+,23+,24-,25-,26+,27-/m0/s1
InChIKey
KTFHNNJQQWKFQS-YFWYBDIGSA-N
Compound name
[(2R,3R,4S,5R,6R)-2-[[(3S,4R,5R,8S,9S,10S,13R,14S,17R)-17-ethenyl-3-hydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

576.26044 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.26772 223.6
[M+Na]+ 599.24966 222.2
[M-H]- 575.25316 220.7
[M+NH4]+ 594.29426 230.3
[M+K]+ 615.22360 221.2
[M+H-H2O]+ 559.25770 221.4
[M+HCOO]- 621.25864 212.9
[M+CH3COO]- 635.27429 245.3
[M+Na-2H]- 597.23511 223.8
[M]+ 576.25989 220.9
[M]- 576.26099 220.9
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.