CID 3011529

Pregn-4-en-21-al, 3,20-dioxo-

Structural Information

Molecular Formula
C21H28O3
SMILES
CC12CCC3C(C1CCC2C(=O)C=O)CCC4=CC(=O)CCC34C
InChI
InChI=1S/C21H28O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11-12,15-18H,3-10H2,1-2H3
InChIKey
FXJQDFFSUVVCMK-UHFFFAOYSA-N
Compound name
2-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoacetaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

328.20386 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.21114 180.5
[M+Na]+ 351.19308 185.5
[M-H]- 327.19658 184.6
[M+NH4]+ 346.23768 202.8
[M+K]+ 367.16702 180.1
[M+H-H2O]+ 311.20112 174.1
[M+HCOO]- 373.20206 190.4
[M+CH3COO]- 387.21771 211.4
[M+Na-2H]- 349.17853 179.8
[M]+ 328.20331 174.8
[M]- 328.20441 174.8
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.