CID 3011532

Pregna-1,4-dien-21-al, 11,17-dihydroxy-3,20-dioxo-, (8x,9x,10x,13x,14x)-

Structural Information

Molecular Formula
C21H26O5
SMILES
CC12CC(C3C(C1CC[C@@]2(C(=O)C=O)O)CCC4=CC(=O)C=CC34C)O
InChI
InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,11,14-16,18,24,26H,3-4,6,8,10H2,1-2H3/t14?,15?,16?,18?,19?,20?,21-/m0/s1
InChIKey
OKNNTPJBKBRSIB-OXPLYMOZSA-N
Compound name
2-[(17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

358.178 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.18528 184.2
[M+Na]+ 381.16722 191.3
[M-H]- 357.17072 186.7
[M+NH4]+ 376.21182 206.2
[M+K]+ 397.14116 185.9
[M+H-H2O]+ 341.17526 179.4
[M+HCOO]- 403.17620 192.8
[M+CH3COO]- 417.19185 212.0
[M+Na-2H]- 379.15267 185.5
[M]+ 358.17745 180.8
[M]- 358.17855 180.8
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.