CID 101857

14507-51-8

Structural Information

Molecular Formula
C22H30O2
SMILES
CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3CC=C(C4)OC
InChI
InChI=1S/C22H30O2/c1-4-21-12-10-18-17-9-7-16(24-3)14-15(17)6-8-19(18)20(21)11-13-22(21,23)5-2/h2,7,18-20,23H,4,6,8-14H2,1,3H3/t18-,19-,20+,21+,22+/m1/s1
InChIKey
CQXCBGIFQZKDED-AANPDWTMSA-N
Compound name
(8R,9S,13S,14S,17R)-13-ethyl-17-ethynyl-3-methoxy-4,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

326.22458 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.23186 181.2
[M+Na]+ 349.21380 191.0
[M+NH4]+ 344.25840 189.6
[M+K]+ 365.18774 178.1
[M-H]- 325.21730 175.8
[M+Na-2H]- 347.19925 181.1
[M]+ 326.22403 180.5
[M]- 326.22513 180.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe