CID 132529478

215252-94-1

Structural Information

Molecular Formula
C22H28O3
SMILES
CC[C@]12CC(=C)[C@@H]3[C@H]4CCC(=O)C=C4[C@@H](C[C@H]3[C@@H]1CC[C@]2(C#C)O)O
InChI
InChI=1S/C22H28O3/c1-4-21-12-13(3)20-15-7-6-14(23)10-16(15)19(24)11-17(20)18(21)8-9-22(21,25)5-2/h2,10,15,17-20,24-25H,3-4,6-9,11-12H2,1H3/t15-,17-,18-,19+,20+,21-,22-/m0/s1
InChIKey
UXUSJLZOAVPWDL-HLJOZBTGSA-N
Compound name
(6R,8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-6,17-dihydroxy-11-methylidene-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.20386 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.211136 186.9
[M+Na]+ 363.193078 198.0
[M-H]- 339.196584 188.3
[M+NH4]+ 358.237683 206.3
[M+K]+ 379.167018 183.8
[M+H-H2O]+ 323.201120 176.9
[M+HCOO]- 385.202061 190.8
[M+CH3COO]- 399.217711 194.2
[M+Na-2H]- 361.178526 184.9
[M]+ 340.20331142 175.7
[M]- 340.20440858 175.7
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.