PubChemLite - Nsc647425 (C26H30N4O4)

Structural Information

Molecular Formula

SMILES

C/C(=N/NC(=O)N)/C(CN1CCCCC1)C(C2=CC=CC=C2)C3=C(C4=CC=CC=C4OC3=O)O

InChI

InChI=1S/C26H30N4O4/c1-17(28-29-26(27)33)20(16-30-14-8-3-9-15-30)22(18-10-4-2-5-11-18)23-24(31)19-12-6-7-13-21(19)34-25(23)32/h2,4-7,10-13,20,22,31H,3,8-9,14-16H2,1H3,(H3,27,29,33)/b28-17-

InChIKey

UZPOAUYHYVBDIG-QRQIAZFYSA-N

Compound name

[(Z)-[4-(4-hydroxy-2-oxochromen-3-yl)-4-phenyl-3-(piperidin-1-ylmethyl)butan-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]+	463.23398	210.8
[M+Na]+	485.21592	210.9
[M-H]-	461.21942	218.3
[M+NH4]+	480.26052	214.6
[M+K]+	501.18986	208.1
[M+H-H2O]+	445.22396	199.1
[M+HCOO]-	507.22490	225.0
[M+CH3COO]-	521.24055	243.0
[M+Na-2H]-	483.20137	210.4
[M]+	462.22615	206.1
[M]-	462.22725	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.23398

210.8

[M+Na]+

485.21592

210.9

[M-H]-

461.21942

218.3

[M+NH4]+

480.26052

214.6

[M+K]+

501.18986

208.1

[M+H-H2O]+

445.22396

199.1

[M+HCOO]-

507.22490

225.0

[M+CH3COO]-

521.24055

243.0

[M+Na-2H]-

483.20137

210.4

[M]+

462.22615

206.1

[M]-

462.22725

206.1

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

Nsc647425

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe