CID 467787

12-methyl-5-dehydroacetylhorminone

Structural Information

Molecular Formula
C23H30O5
SMILES
CC(C)C1=C(C(=O)C2=C(C1=O)[C@@H](C=C3[C@@]2(CCCC3(C)C)C)OC(=O)C)OC
InChI
InChI=1S/C23H30O5/c1-12(2)16-19(25)17-14(28-13(3)24)11-15-22(4,5)9-8-10-23(15,6)18(17)20(26)21(16)27-7/h11-12,14H,8-10H2,1-7H3/t14-,23+/m1/s1
InChIKey
KRHKKRFFQDNBIN-FATZIPQQSA-N
Compound name
[(4aS,9R)-6-methoxy-1,1,4a-trimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,9-tetrahydrophenanthren-9-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

386.20932 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.21660 186.7
[M+Na]+ 409.19854 194.8
[M-H]- 385.20204 191.7
[M+NH4]+ 404.24314 205.1
[M+K]+ 425.17248 192.4
[M+H-H2O]+ 369.20658 181.0
[M+HCOO]- 431.20752 199.3
[M+CH3COO]- 445.22317 226.9
[M+Na-2H]- 407.18399 186.4
[M]+ 386.20877 190.6
[M]- 386.20987 190.6
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