CID 21680464

54024-10-1

Structural Information

Molecular Formula
C21H26O2
SMILES
C[C@]12CC(=C)[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34
InChI
InChI=1S/C21H26O2/c1-4-21(23)10-9-18-17-7-5-14-11-15(22)6-8-16(14)19(17)13(2)12-20(18,21)3/h1,11,16-19,23H,2,5-10,12H2,3H3/t16-,17-,18-,19+,20-,21-/m0/s1
InChIKey
VBLPWTJRPURMLR-OLGWUGKESA-N
Compound name
(8S,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-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

310.19327 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.20055 179.9
[M+Na]+ 333.18249 191.2
[M-H]- 309.18599 182.5
[M+NH4]+ 328.22709 200.9
[M+K]+ 349.15643 176.9
[M+H-H2O]+ 293.19053 169.2
[M+HCOO]- 355.19147 185.4
[M+CH3COO]- 369.20712 188.0
[M+Na-2H]- 331.16794 178.8
[M]+ 310.19272 168.1
[M]- 310.19382 168.1
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

No patent data available for this compound.