CID 122178981

Chembl3581614

Structural Information

Molecular Formula
C34H52O8
SMILES
CC(=O)O[C@@H]1CC[C@@]2([C@H]3CC[C@]4([C@@H](CC=C4[C@@]3([C@@H](C[C@H]2C1(C)C)OC(=O)C)C)[C@@H]5C[C@@H](OC5=O)[C@@H](C(C)(C)O)O)C)C
InChI
InChI=1S/C34H52O8/c1-18(35)40-26-13-15-33(8)24-12-14-32(7)21(20-16-22(42-29(20)38)28(37)31(5,6)39)10-11-23(32)34(24,9)27(41-19(2)36)17-25(33)30(26,3)4/h11,20-22,24-28,37,39H,10,12-17H2,1-9H3/t20-,21-,22+,24+,25-,26+,27+,28-,32-,33+,34-/m0/s1
InChIKey
PSIOAWBSHJERTA-BTUOBPCZSA-N
Compound name
[(3R,5R,7R,8R,9R,10S,13S,17S)-7-acetyloxy-17-[(3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-oxooxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

588.3662 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.373476 235.5
[M+Na]+ 611.355418 237.7
[M-H]- 587.358924 239.4
[M+NH4]+ 606.400023 250.2
[M+K]+ 627.329358 236.6
[M+H-H2O]+ 571.363460 234.3
[M+HCOO]- 633.364401 233.0
[M+CH3COO]- 647.380051 258.3
[M+Na-2H]- 609.340866 230.8
[M]+ 588.36565142 235.9
[M]- 588.36674858 235.9
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.