PubChemLite - Chlornaltrexamine (C24H32Cl2N2O3)

Structural Information

Molecular Formula

SMILES

C1C[C@]2([C@H]3CC4=C5[C@@]2(CCN3CC6CC6)[C@H]([C@@H]1N(CCCl)CCCl)OC5=C(C=C4)O)O

InChI

InChI=1S/C24H32Cl2N2O3/c25-8-11-27(12-9-26)17-5-6-24(30)19-13-16-3-4-18(29)21-20(16)23(24,22(17)31-21)7-10-28(19)14-15-1-2-15/h3-4,15,17,19,22,29-30H,1-2,5-14H2/t17-,19-,22+,23+,24-/m1/s1

InChIKey

OSLQQDMGHVQLCH-HRMPSQMFSA-N

Compound name

(4R,4aS,7R,7aR,12bS)-7-[bis(2-chloroethyl)amino]-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

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]+	467.18628	201.4
[M+Na]+	489.16822	207.1
[M-H]-	465.17172	205.1
[M+NH4]+	484.21282	211.9
[M+K]+	505.14216	201.6
[M+H-H2O]+	449.17626	194.3
[M+HCOO]-	511.17720	197.9
[M+CH3COO]-	525.19285	207.0
[M+Na-2H]-	487.15367	201.6
[M]+	466.17845	206.2
[M]-	466.17955	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.18628

201.4

[M+Na]+

489.16822

207.1

[M-H]-

465.17172

205.1

[M+NH4]+

484.21282

211.9

[M+K]+

505.14216

201.6

[M+H-H2O]+

449.17626

194.3

[M+HCOO]-

511.17720

197.9

[M+CH3COO]-

525.19285

207.0

[M+Na-2H]-

487.15367

201.6

[M]+

466.17845

206.2

[M]-

466.17955

206.2

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

Chlornaltrexamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe