CID 45050705

Methyl 3alpha-acetoxy-12beta-(benzoyloxy)-2alpha-cholanate

Structural Information

Molecular Formula
C34H48O6
SMILES
C[C@H](CCC(=O)OC)C1CCC2C1([C@@H](CC3C2CC[C@@H]4C3(CC[C@H](C4)OC(=O)C)C)OC(=O)C5=CC=CC=C5)C
InChI
InChI=1S/C34H48O6/c1-21(11-16-31(36)38-5)27-14-15-28-26-13-12-24-19-25(39-22(2)35)17-18-33(24,3)29(26)20-30(34(27,28)4)40-32(37)23-9-7-6-8-10-23/h6-10,21,24-30H,11-20H2,1-5H3/t21-,24+,25-,26?,27?,28?,29?,30-,33?,34?/m1/s1
InChIKey
GHPANJWPXKVPBX-MJGRWGSQSA-N
Compound name
[(3R,5S,12R)-3-acetyloxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.3451 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.35238 238.4
[M+Na]+ 575.33432 236.9
[M-H]- 551.33782 242.9
[M+NH4]+ 570.37892 250.2
[M+K]+ 591.30826 233.6
[M+H-H2O]+ 535.34236 229.9
[M+HCOO]- 597.34330 240.6
[M+CH3COO]- 611.35895 253.8
[M+Na-2H]- 573.31977 229.5
[M]+ 552.34455 235.5
[M]- 552.34565 235.5
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.