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
2
Annotation Hits

0
References

56
Patents

316.20386 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.211136 178.6
[M+Na]+ 339.193078 187.5
[M-H]- 315.196584 182.2
[M+NH4]+ 334.237683 198.3
[M+K]+ 355.167018 181.7
[M+H-H2O]+ 299.201120 174.2
[M+HCOO]- 361.202061 184.5
[M+CH3COO]- 375.217711 187.4
[M+Na-2H]- 337.178526 180.7
[M]+ 316.20331142 176.5
[M]- 316.20440858 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.