PubChemLite - Nsc647587 (C25H28N4O5)

Structural Information

Molecular Formula

SMILES

C/C(=N\NC(=O)N)/C(CN1CCOCC1)C(C2=CC=CC=C2)C3=C(C4=CC=CC=C4OC3=O)O

InChI

InChI=1S/C25H28N4O5/c1-16(27-28-25(26)32)19(15-29-11-13-33-14-12-29)21(17-7-3-2-4-8-17)22-23(30)18-9-5-6-10-20(18)34-24(22)31/h2-10,19,21,30H,11-15H2,1H3,(H3,26,28,32)/b27-16+

InChIKey

GAKNCNGVZRTVCR-JVWAILMASA-N

Compound name

[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]urea

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]+	465.21324	212.5
[M+Na]+	487.19518	213.0
[M-H]-	463.19868	220.8
[M+NH4]+	482.23978	214.8
[M+K]+	503.16912	212.1
[M+H-H2O]+	447.20322	200.6
[M+HCOO]-	509.20416	226.2
[M+CH3COO]-	523.21981	243.0
[M+Na-2H]-	485.18063	212.9
[M]+	464.20541	209.5
[M]-	464.20651	209.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.21324

212.5

[M+Na]+

487.19518

213.0

[M-H]-

463.19868

220.8

[M+NH4]+

482.23978

214.8

[M+K]+

503.16912

212.1

[M+H-H2O]+

447.20322

200.6

[M+HCOO]-

509.20416

226.2

[M+CH3COO]-

523.21981

243.0

[M+Na-2H]-

485.18063

212.9

[M]+

464.20541

209.5

[M]-

464.20651

209.5

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

Nsc647587

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe