PubChemLite - Nantradol (C27H35NO4)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]2CC[C@H](C[C@H]2C3=C(N1)C=C(C=C3OC(=O)C)OC(C)CCCC4=CC=CC=C4)O

InChI

InChI=1S/C27H35NO4/c1-17(8-7-11-20-9-5-4-6-10-20)31-22-15-25-27(26(16-22)32-19(3)29)24-14-21(30)12-13-23(24)18(2)28-25/h4-6,9-10,15-18,21,23-24,28,30H,7-8,11-14H2,1-3H3/t17?,18-,21+,23-,24+/m0/s1

InChIKey

FFVXQGMUHIJQAO-KXUCESEGSA-N

Compound name

[(6S,6aR,9R,10aR)-9-hydroxy-6-methyl-3-(5-phenylpentan-2-yloxy)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-1-yl] acetate

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]+	438.26390	209.6
[M+Na]+	460.24584	211.4
[M-H]-	436.24934	211.7
[M+NH4]+	455.29044	217.6
[M+K]+	476.21978	205.9
[M+H-H2O]+	420.25388	199.4
[M+HCOO]-	482.25482	217.2
[M+CH3COO]-	496.27047	230.3
[M+Na-2H]-	458.23129	206.4
[M]+	437.25607	207.0
[M]-	437.25717	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.26390

209.6

[M+Na]+

460.24584

211.4

[M-H]-

436.24934

211.7

[M+NH4]+

455.29044

217.6

[M+K]+

476.21978

205.9

[M+H-H2O]+

420.25388

199.4

[M+HCOO]-

482.25482

217.2

[M+CH3COO]-

496.27047

230.3

[M+Na-2H]-

458.23129

206.4

[M]+

437.25607

207.0

[M]-

437.25717

207.0

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

Nantradol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe