PubChemLite - Nsc647421 (C23H27N5O3)

Structural Information

Molecular Formula

SMILES

C/C(=N\N=C(N)N)/C(CN(C)C)C(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O

InChI

InChI=1S/C23H27N5O3/c1-14(26-27-23(24)25)17(13-28(2)3)19(15-9-5-4-6-10-15)20-21(29)16-11-7-8-12-18(16)31-22(20)30/h4-12,17,19,29H,13H2,1-3H3,(H4,24,25,27)/b26-14+

InChIKey

BTUNDGVYJMCZIF-VULFUBBASA-N

Compound name

2-[(E)-[3-[(dimethylamino)methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-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]+	422.21868	206.3
[M+Na]+	444.20062	208.7
[M-H]-	420.20412	215.5
[M+NH4]+	439.24522	214.5
[M+K]+	460.17456	208.2
[M+H-H2O]+	404.20866	195.5
[M+HCOO]-	466.20960	229.0
[M+CH3COO]-	480.22525	247.3
[M+Na-2H]-	442.18607	206.6
[M]+	421.21085	206.2
[M]-	421.21195	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.21868

206.3

[M+Na]+

444.20062

208.7

[M-H]-

420.20412

215.5

[M+NH4]+

439.24522

214.5

[M+K]+

460.17456

208.2

[M+H-H2O]+

404.20866

195.5

[M+HCOO]-

466.20960

229.0

[M+CH3COO]-

480.22525

247.3

[M+Na-2H]-

442.18607

206.6

[M]+

421.21085

206.2

[M]-

421.21195

206.2

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

Nsc647421

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe