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]+ 341.21114 186.9
[M+Na]+ 363.19308 198.0
[M-H]- 339.19658 188.3
[M+NH4]+ 358.23768 206.3
[M+K]+ 379.16702 183.8
[M+H-H2O]+ 323.20112 176.9
[M+HCOO]- 385.20206 190.8
[M+CH3COO]- 399.21771 194.2
[M+Na-2H]- 361.17853 184.9
[M]+ 340.20331 175.7
[M]- 340.20441 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.