CID 6291

Mestranol

Structural Information

Molecular Formula
C21H26O2
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)OC
InChI
InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1
InChIKey
IMSSROKUHAOUJS-MJCUULBUSA-N
Compound name
(8R,9S,13S,14S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

2511
References

15359
Patents

310.19327 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.20055 180.4
[M+Na]+ 333.18249 192.1
[M-H]- 309.18599 183.1
[M+NH4]+ 328.22709 201.3
[M+K]+ 349.15643 178.6
[M+H-H2O]+ 293.19053 168.9
[M+HCOO]- 355.19147 188.2
[M+CH3COO]- 369.20712 189.0
[M+Na-2H]- 331.16794 181.3
[M]+ 310.19272 172.0
[M]- 310.19382 172.0
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.