2-(1-adamantoylamino)-5-methyl-benzoic acid, (5-methyl-furan-2-ylmethylene)-hydrazide (C25H29N3O3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)NC(=O)C23CC4CC(C2)CC(C4)C3)C(=O)N/N=C/C5=CC=C(O5)C

InChI

InChI=1S/C25H29N3O3/c1-15-3-6-22(21(7-15)23(29)28-26-14-20-5-4-16(2)31-20)27-24(30)25-11-17-8-18(12-25)10-19(9-17)13-25/h3-7,14,17-19H,8-13H2,1-2H3,(H,27,30)(H,28,29)/b26-14+

InChIKey

AHUDBMHXUIGYBX-VULFUBBASA-N

Compound name

N-[4-methyl-2-[[(E)-(5-methylfuran-2-yl)methylideneamino]carbamoyl]phenyl]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]+	420.228176	191.0
[M+Na]+	442.210118	190.6
[M-H]-	418.213624	193.4
[M+NH4]+	437.254723	207.8
[M+K]+	458.184058	187.9
[M+H-H2O]+	402.218160	182.1
[M+HCOO]-	464.219101	199.9
[M+CH3COO]-	478.234751	197.0
[M+Na-2H]-	440.195566	197.3
[M]+	419.22035142	192.8
[M]-	419.22144858	192.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.228176

191.0

[M+Na]+

442.210118

190.6

[M-H]-

418.213624

193.4

[M+NH4]+

437.254723

207.8

[M+K]+

458.184058

187.9

[M+H-H2O]+

402.218160

182.1

[M+HCOO]-

464.219101

199.9

[M+CH3COO]-

478.234751

197.0

[M+Na-2H]-

440.195566

197.3

[M]+

419.22035142

192.8

[M]-

419.22144858

192.8

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

2-(1-adamantoylamino)-5-methyl-benzoic acid, (5-methyl-furan-2-ylmethylene)-hydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe