CID 172054042

(3as,7ar)-2-[2-(4-hydroxyphenyl)ethyl]-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione

Structural Information

Molecular Formula
C18H21NO4
SMILES
C[C@]12C3CCC([C@]1(C(=O)N(C2=O)CCC4=CC=C(C=C4)O)C)O3
InChI
InChI=1S/C18H21NO4/c1-17-13-7-8-14(23-13)18(17,2)16(22)19(15(17)21)10-9-11-3-5-12(20)6-4-11/h3-6,13-14,20H,7-10H2,1-2H3/t13?,14?,17-,18+
InChIKey
HJLDVSLYLWZYOY-MLXTZYFGSA-N
Compound name
(3aS,7aR)-2-[2-(4-hydroxyphenyl)ethyl]-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.14706 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.15434 171.7
[M+Na]+ 338.13628 181.6
[M-H]- 314.13978 177.8
[M+NH4]+ 333.18088 195.2
[M+K]+ 354.11022 177.7
[M+H-H2O]+ 298.14432 168.3
[M+HCOO]- 360.14526 188.0
[M+CH3COO]- 374.16091 183.8
[M+Na-2H]- 336.12173 172.2
[M]+ 315.14651 174.9
[M]- 315.14761 174.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.