PubChemLite - Chembl49128 (C30H26N6O3)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)NC(=N)C2=CC=CC=N2)C3=CC=C(O3)C4=C(C=C(C=C4)NC(=N)C5=CC=CC=N5)OC

InChI

InChI=1S/C30H26N6O3/c1-37-27-17-19(35-29(31)23-7-3-5-15-33-23)9-11-21(27)25-13-14-26(39-25)22-12-10-20(18-28(22)38-2)36-30(32)24-8-4-6-16-34-24/h3-18H,1-2H3,(H2,31,35)(H2,32,36)

InChIKey

YAVHQDDVZSIAQE-UHFFFAOYSA-N

Compound name

N-[3-methoxy-4-[5-[2-methoxy-4-(pyridine-2-carboximidoylamino)phenyl]furan-2-yl]phenyl]pyridine-2-carboximidamide

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]+	519.21395	223.5
[M+Na]+	541.19589	226.8
[M-H]-	517.19939	237.5
[M+NH4]+	536.24049	224.5
[M+K]+	557.16983	221.6
[M+H-H2O]+	501.20393	209.7
[M+HCOO]-	563.20487	245.7
[M+CH3COO]-	577.22052	229.9
[M+Na-2H]-	539.18134	225.6
[M]+	518.20612	223.2
[M]-	518.20722	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.21395

223.5

[M+Na]+

541.19589

226.8

[M-H]-

517.19939

237.5

[M+NH4]+

536.24049

224.5

[M+K]+

557.16983

221.6

[M+H-H2O]+

501.20393

209.7

[M+HCOO]-

563.20487

245.7

[M+CH3COO]-

577.22052

229.9

[M+Na-2H]-

539.18134

225.6

[M]+

518.20612

223.2

[M]-

518.20722

223.2

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

Chembl49128

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe