PubChemLite - Gw 4869 (C30H28N6O2)

Structural Information

Molecular Formula

SMILES

C1NC(=NC1)C2=CC=C(C=C2)NC(=O)/C=C/C3=CC=C(C=C3)/C=C/C(=O)NC4=CC=C(C=C4)C5=NCCN5

InChI

InChI=1S/C30H28N6O2/c37-27(35-25-11-7-23(8-12-25)29-31-17-18-32-29)15-5-21-1-2-22(4-3-21)6-16-28(38)36-26-13-9-24(10-14-26)30-33-19-20-34-30/h1-16H,17-20H2,(H,31,32)(H,33,34)(H,35,37)(H,36,38)/b15-5+,16-6+

InChIKey

KDQKMUCWBRINRA-IAGONARPSA-N

Compound name

(E)-3-[4-[(E)-3-[4-(4,5-dihydro-1H-imidazol-2-yl)anilino]-3-oxoprop-1-enyl]phenyl]-N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]prop-2-enamide

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]+	505.23468	216.5
[M+Na]+	527.21662	217.4
[M-H]-	503.22012	224.3
[M+NH4]+	522.26122	217.5
[M+K]+	543.19056	207.8
[M+H-H2O]+	487.22466	203.3
[M+HCOO]-	549.22560	230.8
[M+CH3COO]-	563.24125	220.5
[M+Na-2H]-	525.20207	213.0
[M]+	504.22685	209.1
[M]-	504.22795	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.23468

216.5

[M+Na]+

527.21662

217.4

[M-H]-

503.22012

224.3

[M+NH4]+

522.26122

217.5

[M+K]+

543.19056

207.8

[M+H-H2O]+

487.22466

203.3

[M+HCOO]-

549.22560

230.8

[M+CH3COO]-

563.24125

220.5

[M+Na-2H]-

525.20207

213.0

[M]+

504.22685

209.1

[M]-

504.22795

209.1

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

Gw 4869

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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