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]+ 311.164176 173.7
[M+Na]+ 333.146118 180.9
[M-H]- 309.149624 179.2
[M+NH4]+ 328.190723 195.2
[M+K]+ 349.120058 175.8
[M+H-H2O]+ 293.154160 167.1
[M+HCOO]- 355.155101 188.4
[M+CH3COO]- 369.170751 184.4
[M+Na-2H]- 331.131566 175.4
[M]+ 310.15635142 172.4
[M]- 310.15744858 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