CID 101963

1091-93-6

Structural Information

Molecular Formula
C19H28O2
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3CC=C(C4)OC
InChI
InChI=1S/C19H28O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,15-18,20H,3,5-11H2,1-2H3/t15-,16-,17+,18+,19+/m1/s1
InChIKey
XFFZLECPCHQJIR-GFEQUFNTSA-N
Compound name
(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

12
Patents

288.20892 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.21620 171.0
[M+Na]+ 311.19814 176.1
[M-H]- 287.20164 174.4
[M+NH4]+ 306.24274 192.9
[M+K]+ 327.17208 170.7
[M+H-H2O]+ 271.20618 164.7
[M+HCOO]- 333.20712 182.1
[M+CH3COO]- 347.22277 180.5
[M+Na-2H]- 309.18359 171.8
[M]+ 288.20837 165.3
[M]- 288.20947 165.3
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.