CID 171119985

Cyathsterone b

Structural Information

Molecular Formula
C33H54O8
SMILES
CCCCO[C@@H]1[C@@H]([C@@H](C[C@@H](O1)[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)CC)CO
InChI
InChI=1S/C33H54O8/c1-6-8-13-40-29-20(18-34)19(7-2)14-28(41-29)32(5,38)27-10-12-33(39)22-15-24(35)23-16-25(36)26(37)17-30(23,3)21(22)9-11-31(27,33)4/h15,19-21,23,25-29,34,36-39H,6-14,16-18H2,1-5H3/t19-,20-,21+,23+,25-,26+,27+,28-,29+,30-,31-,32-,33-/m1/s1
InChIKey
LLNNORAXLYAWHE-LBGAWNPSSA-N
Compound name
(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(1R)-1-[(2R,4R,5S,6S)-6-butoxy-4-ethyl-5-(hydroxymethyl)oxan-2-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

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.38918 241.2
[M+Na]+ 601.37112 241.6
[M-H]- 577.37462 240.7
[M+NH4]+ 596.41572 250.8
[M+K]+ 617.34506 238.5
[M+H-H2O]+ 561.37916 236.5
[M+HCOO]- 623.38010 234.6
[M+CH3COO]- 637.39575 252.7
[M+Na-2H]- 599.35657 237.3
[M]+ 578.38135 237.1
[M]- 578.38245 237.1
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.