PubChemLite - (1s,3r,4s,5s,7s)-4-{[2-(4-methoxyphenoxy)-2-methylpropanoyl]amino}adamantane-1-carboxamide (C22H30N2O4)

Structural Information

Molecular Formula

SMILES

CC(C)(C(=O)NC1[C@@H]2CC3C[C@H]1CC(C2)(C3)C(=O)N)OC4=CC=C(C=C4)OC

InChI

InChI=1S/C22H30N2O4/c1-21(2,28-17-6-4-16(27-3)5-7-17)20(26)24-18-14-8-13-9-15(18)12-22(10-13,11-14)19(23)25/h4-7,13-15,18H,8-12H2,1-3H3,(H2,23,25)(H,24,26)/t13?,14-,15+,18?,22?

InChIKey

MNVKIDPRYUGTTG-ZLAJUMPISA-N

Compound name

(3S,5R)-4-[[2-(4-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide

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]+	387.22783	192.8
[M+Na]+	409.20977	191.6
[M-H]-	385.21327	189.2
[M+NH4]+	404.25437	209.8
[M+K]+	425.18371	189.8
[M+H-H2O]+	369.21781	185.4
[M+HCOO]-	431.21875	196.4
[M+CH3COO]-	445.23440	232.5
[M+Na-2H]-	407.19522	200.4
[M]+	386.22000	194.2
[M]-	386.22110	194.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.22783

192.8

[M+Na]+

409.20977

191.6

[M-H]-

385.21327

189.2

[M+NH4]+

404.25437

209.8

[M+K]+

425.18371

189.8

[M+H-H2O]+

369.21781

185.4

[M+HCOO]-

431.21875

196.4

[M+CH3COO]-

445.23440

232.5

[M+Na-2H]-

407.19522

200.4

[M]+

386.22000

194.2

[M]-

386.22110

194.2

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

(1s,3r,4s,5s,7s)-4-{[2-(4-methoxyphenoxy)-2-methylpropanoyl]amino}adamantane-1-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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