CID 13964915

Deltacortinene

Structural Information

Molecular Formula
C21H26O4
SMILES
C[C@]12CC=C3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@@]43C
InChI
InChI=1S/C21H26O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h5-6,8,11,15,17,22,25H,3-4,7,9-10,12H2,1-2H3/t15-,17+,19+,20+,21+/m1/s1
InChIKey
MATJXMUQVASJHW-ONKRVSLGSA-N
Compound name
(8S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

43
Patents

342.1831 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.19038 182.0
[M+Na]+ 365.17232 190.9
[M+NH4]+ 360.21692 194.1
[M+K]+ 381.14626 181.0
[M-H]- 341.17582 182.9
[M+Na-2H]- 363.15777 185.7
[M]+ 342.18255 183.8
[M]- 342.18365 183.8
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