CID 467786

12-methyl-5-dehydrohorminone

Structural Information

Molecular Formula
C21H28O4
SMILES
CC(C)C1=C(C(=O)C2=C(C1=O)[C@@H](C=C3[C@@]2(CCCC3(C)C)C)O)OC
InChI
InChI=1S/C21H28O4/c1-11(2)14-17(23)15-12(22)10-13-20(3,4)8-7-9-21(13,5)16(15)18(24)19(14)25-6/h10-12,22H,7-9H2,1-6H3/t12-,21+/m1/s1
InChIKey
RUONQJYGQKYSSL-GTJPDFRWSA-N
Compound name
(4bS,10R)-10-hydroxy-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,10-tetrahydrophenanthrene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

344.19876 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.20604 178.3
[M+Na]+ 367.18798 187.1
[M-H]- 343.19148 182.4
[M+NH4]+ 362.23258 198.1
[M+K]+ 383.16192 183.5
[M+H-H2O]+ 327.19602 173.0
[M+HCOO]- 389.19696 190.8
[M+CH3COO]- 403.21261 217.0
[M+Na-2H]- 365.17343 179.3
[M]+ 344.19821 179.7
[M]- 344.19931 179.7
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.