CID 163148381

(3s,7s,8s,9s,10r,13r,14s,17r)-3,7-dihydroxy-10,13-dimethyl-17-[(1s)-1-[(1r,2r)-2-methyl-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one

Structural Information

Molecular Formula
C30H48O3
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C)[C@H]5C[C@]5(C)[C@H](C)C(C)C
InChI
InChI=1S/C30H48O3/c1-16(2)18(4)29(6)14-23(29)17(3)21-8-9-22-26-24(32)13-19-12-20(31)10-11-28(19,5)27(26)25(33)15-30(21,22)7/h13,16-18,20-24,26-27,31-32H,8-12,14-15H2,1-7H3/t17-,18+,20-,21+,22-,23+,24+,26+,27-,28-,29+,30+/m0/s1
InChIKey
MKRNEKPJQDLZCD-BFWAWYCVSA-N
Compound name
(3S,7S,8S,9S,10R,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-17-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.36035 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.36763 209.6
[M+Na]+ 479.34957 213.8
[M-H]- 455.35307 213.7
[M+NH4]+ 474.39417 222.9
[M+K]+ 495.32351 209.0
[M+H-H2O]+ 439.35761 206.3
[M+HCOO]- 501.35855 209.8
[M+CH3COO]- 515.37420 239.1
[M+Na-2H]- 477.33502 202.4
[M]+ 456.35980 207.4
[M]- 456.36090 207.4
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.