CID 6451952

43085-97-8

Structural Information

Molecular Formula
C20H22O3
SMILES
CC(=O)OC1=CC2=C(C=C1)[C@H]3CC[C@]4([C@H](C3=CC2)CCC4=O)C
InChI
InChI=1S/C20H22O3/c1-12(21)23-14-4-6-15-13(11-14)3-5-17-16(15)9-10-20(2)18(17)7-8-19(20)22/h4-6,11,16,18H,3,7-10H2,1-2H3/t16-,18+,20+/m1/s1
InChIKey
DBXQAPGFWYIOGN-KPFFTGBYSA-N
Compound name
[(9S,13S,14S)-13-methyl-17-oxo-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

310.1569 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.16418 173.7
[M+Na]+ 333.14612 180.9
[M-H]- 309.14962 179.2
[M+NH4]+ 328.19072 195.2
[M+K]+ 349.12006 175.8
[M+H-H2O]+ 293.15416 167.1
[M+HCOO]- 355.15510 188.4
[M+CH3COO]- 369.17075 184.4
[M+Na-2H]- 331.13157 175.4
[M]+ 310.15635 172.4
[M]- 310.15745 172.4
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

patents stripe