CID 53477682

Schembl800279

Structural Information

Molecular Formula
C19H28O3
SMILES
C[C@]12CCC3C(C1CC(=O)[C@@H]2O)CC=C4[C@@]3(CC[C@@H](C4)O)C
InChI
InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h3,12-15,17,20,22H,4-10H2,1-2H3/t12-,13?,14?,15?,17-,18-,19-/m0/s1
InChIKey
AKRBLZKRYPEVIK-IACDPKRHSA-N
Compound name
(3S,10R,13S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

16
Patents

304.20386 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.21114 174.3
[M+Na]+ 327.19308 183.0
[M+NH4]+ 322.23768 186.3
[M+K]+ 343.16702 174.5
[M-H]- 303.19658 176.0
[M+Na-2H]- 325.17853 175.8
[M]+ 304.20331 176.1
[M]- 304.20441 176.1
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

patents stripe