CID 163107973

(3s,8s,9s,10r,13r,14s,17r)-3-hydroxy-10,13-dimethyl-17-[(1s)-1-[(1r,2r)-2-methyl-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,8,9,12,14,15,16,17-decahydro-1h-cyclopenta[a]phenanthrene-7,11-dione

Structural Information

Molecular Formula
C30H46O3
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C)[C@H]5C[C@]5(C)[C@H](C)C(C)C
InChI
InChI=1S/C30H46O3/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/h13,16-18,20-23,26-27,31H,8-12,14-15H2,1-7H3/t17-,18+,20-,21+,22-,23+,26+,27-,28-,29+,30+/m0/s1
InChIKey
CRKKSAQFJQXOIL-FEWQXMAASA-N
Compound name
(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-7,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.3447 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.35198 209.5
[M+Na]+ 477.33392 214.2
[M-H]- 453.33742 214.8
[M+NH4]+ 472.37852 223.3
[M+K]+ 493.30786 209.6
[M+H-H2O]+ 437.34196 205.7
[M+HCOO]- 499.34290 211.2
[M+CH3COO]- 513.35855 240.5
[M+Na-2H]- 475.31937 202.4
[M]+ 454.34415 208.1
[M]- 454.34525 208.1
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.