PubChemLite - 2,4-dinitrophenylmorphine (C23H21N3O7)

Structural Information

Molecular Formula

SMILES

CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC6=C(C=C(C=C6)[N+](=O)[O-])[N+](=O)[O-])O[C@H]3[C@H](C=C4)O

InChI

InChI=1S/C23H21N3O7/c1-24-9-8-23-14-4-5-17(27)22(23)33-21-19(6-2-12(20(21)23)10-15(14)24)32-18-7-3-13(25(28)29)11-16(18)26(30)31/h2-7,11,14-15,17,22,27H,8-10H2,1H3/t14-,15+,17-,22-,23-/m0/s1

InChIKey

LRGWIFMZKBJNGI-KARMISDFSA-N

Compound name

(4R,4aR,7S,7aR,12bS)-9-(2,4-dinitrophenoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	452.14522	198.9
[M+Na]+	474.12716	199.5
[M-H]-	450.13066	204.3
[M+NH4]+	469.17176	208.3
[M+K]+	490.10110	189.0
[M+H-H2O]+	434.13520	196.6
[M+HCOO]-	496.13614	208.4
[M+CH3COO]-	510.15179	224.2
[M+Na-2H]-	472.11261	207.1
[M]+	451.13739	196.0
[M]-	451.13849	196.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.14522

198.9

[M+Na]+

474.12716

199.5

[M-H]-

450.13066

204.3

[M+NH4]+

469.17176

208.3

[M+K]+

490.10110

189.0

[M+H-H2O]+

434.13520

196.6

[M+HCOO]-

496.13614

208.4

[M+CH3COO]-

510.15179

224.2

[M+Na-2H]-

472.11261

207.1

[M]+

451.13739

196.0

[M]-

451.13849

196.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2,4-dinitrophenylmorphine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe