CID 7076399

5571-36-8

Structural Information

Molecular Formula
C20H26O3
SMILES
C[C@]12CC=C3[C@H]([C@@H]1CCC2=O)CCC4=C3CCC5(C4)OCCO5
InChI
InChI=1S/C20H26O3/c1-19-8-6-15-14-7-9-20(22-10-11-23-20)12-13(14)2-3-16(15)17(19)4-5-18(19)21/h6,16-17H,2-5,7-12H2,1H3/t16-,17+,19+/m1/s1
InChIKey
XUOQKQRMICQUQC-AOIWGVFYSA-N
Compound name
(8S,13S,14S)-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

109
Patents

314.1882 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.19548 174.5
[M+Na]+ 337.17742 180.4
[M-H]- 313.18092 182.5
[M+NH4]+ 332.22202 196.7
[M+K]+ 353.15136 176.9
[M+H-H2O]+ 297.18546 168.4
[M+HCOO]- 359.18640 184.6
[M+CH3COO]- 373.20205 184.6
[M+Na-2H]- 335.16287 175.5
[M]+ 314.18765 169.1
[M]- 314.18875 169.1
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