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]+ 316.154336 171.7
[M+Na]+ 338.136278 181.6
[M-H]- 314.139784 177.8
[M+NH4]+ 333.180883 195.2
[M+K]+ 354.110218 177.7
[M+H-H2O]+ 298.144320 168.3
[M+HCOO]- 360.145261 188.0
[M+CH3COO]- 374.160911 183.8
[M+Na-2H]- 336.121726 172.2
[M]+ 315.14651142 174.9
[M]- 315.14760858 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.