PubChemLite - Nsc647271 (C25H29N5O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H29N5O4/c1-16(28-29-25(26)27)19(15-30-11-13-33-14-12-30)21(17-7-3-2-4-8-17)22-23(31)18-9-5-6-10-20(18)34-24(22)32/h2-10,19,21,31H,11-15H2,1H3,(H4,26,27,29)/b28-16+

InChIKey

AWLRZHKRHJDGHC-LQKURTRISA-N

Compound name

2-[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-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]+	464.22923	214.1
[M+Na]+	486.21117	214.6
[M-H]-	462.21467	223.2
[M+NH4]+	481.25577	216.7
[M+K]+	502.18511	213.4
[M+H-H2O]+	446.21921	201.9
[M+HCOO]-	508.22015	229.6
[M+CH3COO]-	522.23580	247.7
[M+Na-2H]-	484.19662	214.5
[M]+	463.22140	210.0
[M]-	463.22250	210.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.22923

214.1

[M+Na]+

486.21117

214.6

[M-H]-

462.21467

223.2

[M+NH4]+

481.25577

216.7

[M+K]+

502.18511

213.4

[M+H-H2O]+

446.21921

201.9

[M+HCOO]-

508.22015

229.6

[M+CH3COO]-

522.23580

247.7

[M+Na-2H]-

484.19662

214.5

[M]+

463.22140

210.0

[M]-

463.22250

210.0

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

Nsc647271

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe