CID 101988

Estratetraenol

Structural Information

Molecular Formula
C18H22O
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2)CCC4=C3C=CC(=C4)O
InChI
InChI=1S/C18H22O/c1-18-9-2-3-17(18)16-6-4-12-11-13(19)5-7-14(12)15(16)8-10-18/h2,5,7,9,11,15-17,19H,3-4,6,8,10H2,1H3/t15-,16-,17+,18+/m1/s1
InChIKey
CRMOMCHYBNOFIV-BDXSIMOUSA-N
Compound name
(8S,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

17
References

247
Patents

254.16707 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.17435 160.7
[M+Na]+ 277.15629 167.6
[M-H]- 253.15979 164.9
[M+NH4]+ 272.20089 184.0
[M+K]+ 293.13023 161.4
[M+H-H2O]+ 237.16433 154.3
[M+HCOO]- 299.16527 175.1
[M+CH3COO]- 313.18092 171.7
[M+Na-2H]- 275.14174 164.4
[M]+ 254.16652 155.7
[M]- 254.16762 155.7
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