PubChemLite - 7-benzylidenenaltrexone (C27H27NO4)

Structural Information

Molecular Formula

SMILES

C1CC1CN2CC[C@]34[C@@H]5C(=O)/C(=C/C6=CC=CC=C6)/C[C@]3([C@H]2CC7=C4C(=C(C=C7)O)O5)O

InChI

InChI=1S/C27H27NO4/c29-20-9-8-18-13-21-27(31)14-19(12-16-4-2-1-3-5-16)23(30)25-26(27,22(18)24(20)32-25)10-11-28(21)15-17-6-7-17/h1-5,8-9,12,17,21,25,29,31H,6-7,10-11,13-15H2/b19-12+/t21-,25+,26+,27-/m1/s1

InChIKey

WXOUFNFMPVMGFZ-BDQAUFNLSA-N

Compound name

(4R,4aS,6E,7aR,12bS)-6-benzylidene-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

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]+	430.20128	203.2
[M+Na]+	452.18322	218.0
[M+NH4]+	447.22782	215.5
[M+K]+	468.15716	208.9
[M-H]-	428.18672	216.6
[M+Na-2H]-	450.16867	209.4
[M]+	429.19345	210.8
[M]-	429.19455	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.20128

203.2

[M+Na]+

452.18322

218.0

[M+NH4]+

447.22782

215.5

[M+K]+

468.15716

208.9

[M-H]-

428.18672

216.6

[M+Na-2H]-

450.16867

209.4

[M]+

429.19345

210.8

[M]-

429.19455

210.8

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

7-benzylidenenaltrexone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe