CID 13075974

(3beta,5beta,15alpha,16alpha)-15,16-dihydro-3,5-dihydroxy-3'h-cycloprop[15,16]androsta-6,15-dien-17-one

Structural Information

Molecular Formula
C20H28O3
SMILES
C[C@]12CC[C@@H](C[C@]1(C=C[C@@H]3[C@@H]2CC[C@]4([C@H]3[C@@H]5C[C@@H]5C4=O)C)O)O
InChI
InChI=1S/C20H28O3/c1-18-6-5-15-12(16(18)13-9-14(13)17(18)22)4-8-20(23)10-11(21)3-7-19(15,20)2/h4,8,11-16,21,23H,3,5-7,9-10H2,1-2H3/t11-,12+,13+,14-,15-,16+,18-,19+,20-/m0/s1
InChIKey
IYCDFUCBUZDDIU-MBYPHNFESA-N
Compound name
(1R,2S,3S,5S,7S,10S,11R,14S,16R)-14,16-dihydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-en-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

316.20386 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.21114 178.6
[M+Na]+ 339.19308 187.5
[M-H]- 315.19658 182.2
[M+NH4]+ 334.23768 198.3
[M+K]+ 355.16702 181.7
[M+H-H2O]+ 299.20112 174.2
[M+HCOO]- 361.20206 184.5
[M+CH3COO]- 375.21771 187.4
[M+Na-2H]- 337.17853 180.7
[M]+ 316.20331 176.5
[M]- 316.20441 176.5
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.