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]+ 589.37348 235.5
[M+Na]+ 611.35542 237.7
[M-H]- 587.35892 239.4
[M+NH4]+ 606.40002 250.2
[M+K]+ 627.32936 236.6
[M+H-H2O]+ 571.36346 234.3
[M+HCOO]- 633.36440 233.0
[M+CH3COO]- 647.38005 258.3
[M+Na-2H]- 609.34087 230.8
[M]+ 588.36565 235.9
[M]- 588.36675 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.