CID 171119984

Cyathsterone a

Structural Information

Molecular Formula
C33H54O8
SMILES
CC[C@@H]1CC[C@@H](O[C@@H](OC1)[C@H](CC)CO)[C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O
InChI
InChI=1S/C33H54O8/c1-6-19-8-9-28(41-29(40-18-19)20(7-2)17-34)32(5,38)27-11-13-33(39)22-14-24(35)23-15-25(36)26(37)16-30(23,3)21(22)10-12-31(27,33)4/h14,19-21,23,25-29,34,36-39H,6-13,15-18H2,1-5H3/t19-,20-,21+,23+,25-,26+,27+,28-,29-,30-,31-,32-,33-/m1/s1
InChIKey
WOQMCBHIIHXKJT-DLPPYYGGSA-N
Compound name
(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(1R)-1-[(2R,4R,7R)-7-ethyl-2-[(2R)-1-hydroxybutan-2-yl]-1,3-dioxocan-4-yl]-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

578.3819 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.38918 233.3
[M+Na]+ 601.37112 234.4
[M-H]- 577.37462 233.2
[M+NH4]+ 596.41572 236.5
[M+K]+ 617.34506 233.8
[M+H-H2O]+ 561.37916 229.2
[M+HCOO]- 623.38010 228.3
[M+CH3COO]- 637.39575 252.1
[M+Na-2H]- 599.35657 225.3
[M]+ 578.38135 229.6
[M]- 578.38245 229.6
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.