CID 12547

17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthrene

Structural Information

Molecular Formula
C21H36
SMILES
CCC1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C
InChI
InChI=1S/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3
InChIKey
JWMFYGXQPXQEEM-UHFFFAOYSA-N
Compound name
17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

17
References

6658
Patents

288.2817 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.28898 177.6
[M+Na]+ 311.27092 180.5
[M-H]- 287.27442 180.9
[M+NH4]+ 306.31552 201.6
[M+K]+ 327.24486 174.3
[M+H-H2O]+ 271.27896 170.1
[M+HCOO]- 333.27990 186.0
[M+CH3COO]- 347.29555 185.8
[M+Na-2H]- 309.25637 176.3
[M]+ 288.28115 168.0
[M]- 288.28225 168.0
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