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

1
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

patents stripe