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

0
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

No patent data available for this compound.