Nsc647414 (C25H29N5O3)

Structural Information

Molecular Formula

SMILES

C1CCN(C1)CC/C(=N\N=C(N)N)/CC(C2=CC=CC=C2)C3=C(C4=CC=CC=C4OC3=O)O

InChI

InChI=1S/C25H29N5O3/c26-25(27)29-28-18(12-15-30-13-6-7-14-30)16-20(17-8-2-1-3-9-17)22-23(31)19-10-4-5-11-21(19)33-24(22)32/h1-5,8-11,20,31H,6-7,12-16H2,(H4,26,27,29)/b28-18+

InChIKey

XGQSYUAFOQZKLH-MTDXEUNCSA-N

Compound name

2-[(Z)-[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]guanidine

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]+	448.234326	206.9
[M+Na]+	470.216268	208.3
[M-H]-	446.219774	216.1
[M+NH4]+	465.260873	213.7
[M+K]+	486.190208	204.8
[M+H-H2O]+	430.224310	195.8
[M+HCOO]-	492.225251	226.5
[M+CH3COO]-	506.240901	243.0
[M+Na-2H]-	468.201716	206.4
[M]+	447.22650142	203.6
[M]-	447.22759858	203.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.234326

206.9

[M+Na]+

470.216268

208.3

[M-H]-

446.219774

216.1

[M+NH4]+

465.260873

213.7

[M+K]+

486.190208

204.8

[M+H-H2O]+

430.224310

195.8

[M+HCOO]-

492.225251

226.5

[M+CH3COO]-

506.240901

243.0

[M+Na-2H]-

468.201716

206.4

[M]+

447.22650142

203.6

[M]-

447.22759858

203.6

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

Nsc647414

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe