PubChemLite - Nsc647596 (C26H29N3O5)

Structural Information

Molecular Formula

SMILES

C/C(=N\NC(=O)OC)/C(CN1CCOCC1)C(C2=CC=CC=C2)C3=CC4=CC=CC=C4OC3=O

InChI

InChI=1S/C26H29N3O5/c1-18(27-28-26(31)32-2)22(17-29-12-14-33-15-13-29)24(19-8-4-3-5-9-19)21-16-20-10-6-7-11-23(20)34-25(21)30/h3-11,16,22,24H,12-15,17H2,1-2H3,(H,28,31)/b27-18+

InChIKey

PGQGAVVWIXPQMZ-OVVQPSECSA-N

Compound name

methyl N-[(E)-[3-(morpholin-4-ylmethyl)-4-(2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]carbamate

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]+	464.21800	212.9
[M+Na]+	486.19994	213.5
[M-H]-	462.20344	222.5
[M+NH4]+	481.24454	216.3
[M+K]+	502.17388	213.0
[M+H-H2O]+	446.20798	200.5
[M+HCOO]-	508.20892	227.4
[M+CH3COO]-	522.22457	240.7
[M+Na-2H]-	484.18539	214.1
[M]+	463.21017	212.8
[M]-	463.21127	212.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.21800

212.9

[M+Na]+

486.19994

213.5

[M-H]-

462.20344

222.5

[M+NH4]+

481.24454

216.3

[M+K]+

502.17388

213.0

[M+H-H2O]+

446.20798

200.5

[M+HCOO]-

508.20892

227.4

[M+CH3COO]-

522.22457

240.7

[M+Na-2H]-

484.18539

214.1

[M]+

463.21017

212.8

[M]-

463.21127

212.8

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

Nsc647596

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe