CID 3045884

3-(2-pyrrolidinylethoxy)-17,17-dimethylgona-1,3,5(10),8,11,13-hexaene

Structural Information

Molecular Formula
C25H31NO
SMILES
CC1(CCC2=C1C=CC3=C2CCC4=C3C=CC(=C4)OCCN5CCCC5)C
InChI
InChI=1S/C25H31NO/c1-25(2)12-11-23-22-7-5-18-17-19(27-16-15-26-13-3-4-14-26)6-8-20(18)21(22)9-10-24(23)25/h6,8-10,17H,3-5,7,11-16H2,1-2H3
InChIKey
PMVGQBXQIGQQAY-UHFFFAOYSA-N
Compound name
1-[2-[(17,17-dimethyl-6,7,15,16-tetrahydrocyclopenta[a]phenanthren-3-yl)oxy]ethyl]pyrrolidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

361.24057 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.24785 193.1
[M+Na]+ 384.22979 199.2
[M-H]- 360.23329 200.1
[M+NH4]+ 379.27439 212.7
[M+K]+ 400.20373 191.8
[M+H-H2O]+ 344.23783 184.0
[M+HCOO]- 406.23877 207.4
[M+CH3COO]- 420.25442 202.2
[M+Na-2H]- 382.21524 191.2
[M]+ 361.24002 191.2
[M]- 361.24112 191.2
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

No patent data available for this compound.