CID 171117817

Chembl5438369

Structural Information

Molecular Formula
C29H42O3
SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC(=O)C2=C3C=CC4=C[C@H](CC[C@@]4([C@]3(CC[C@]12C)O)C)OC
InChI
InChI=1S/C29H42O3/c1-18(2)19(3)8-9-20(4)24-17-25(30)26-23-11-10-21-16-22(32-7)12-13-28(21,6)29(23,31)15-14-27(24,26)5/h8-11,16,18-20,22,24,31H,12-15,17H2,1-7H3/b9-8+/t19-,20+,22-,24+,27+,28-,29+/m0/s1
InChIKey
OQKBQUIRMLQUCD-VZDWQWMVSA-N
Compound name
(3S,9S,10S,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-9-hydroxy-3-methoxy-10,13-dimethyl-2,3,11,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-15-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

438.3134 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.32068 212.0
[M+Na]+ 461.30262 216.3
[M-H]- 437.30612 214.6
[M+NH4]+ 456.34722 231.5
[M+K]+ 477.27656 210.4
[M+H-H2O]+ 421.31066 206.1
[M+HCOO]- 483.31160 218.2
[M+CH3COO]- 497.32725 234.3
[M+Na-2H]- 459.28807 207.5
[M]+ 438.31285 210.4
[M]- 438.31395 210.4
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.