CID 163115850

(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]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one

Structural Information

Molecular Formula
C30H48O2
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[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/C30H48O2/c1-17(2)19(4)30(7)16-25(30)18(3)22-8-9-23-27-24(11-13-29(22,23)6)28(5)12-10-21(31)14-20(28)15-26(27)32/h15,17-19,21-25,27,31H,8-14,16H2,1-7H3/t18-,19+,21-,22+,23-,24-,25+,27-,28-,29+,30+/m0/s1
InChIKey
YOBUUVKKHAMVQE-DBAAXSSLSA-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]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.36542 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.37270 208.4
[M+Na]+ 463.35464 212.2
[M-H]- 439.35814 213.4
[M+NH4]+ 458.39924 222.6
[M+K]+ 479.32858 207.5
[M+H-H2O]+ 423.36268 203.8
[M+HCOO]- 485.36362 209.9
[M+CH3COO]- 499.37927 237.8
[M+Na-2H]- 461.34009 201.3
[M]+ 440.36487 205.6
[M]- 440.36597 205.6
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.