PubChemLite - Schembl5309342 (C31H30N4O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)OC2=C(OC(=C2)C3=CC=C(C=C3)C4NCCC=N4)C5=CC=C(C=C5)C6NCCC=N6

InChI

InChI=1S/C31H30N4O2/c1-21-4-14-26(15-5-21)36-28-20-27(22-6-10-24(11-7-22)30-32-16-2-17-33-30)37-29(28)23-8-12-25(13-9-23)31-34-18-3-19-35-31/h4-16,18,20,30-31,33,35H,2-3,17,19H2,1H3

InChIKey

QFSPLPODZUUSFM-UHFFFAOYSA-N

Compound name

2-[4-[3-(4-methylphenoxy)-5-[4-(1,2,5,6-tetrahydropyrimidin-2-yl)phenyl]furan-2-yl]phenyl]-1,2,5,6-tetrahydropyrimidine

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]+	491.24416	220.0
[M+Na]+	513.22610	223.0
[M-H]-	489.22960	229.9
[M+NH4]+	508.27070	218.5
[M+K]+	529.20004	214.0
[M+H-H2O]+	473.23414	204.5
[M+HCOO]-	535.23508	228.8
[M+CH3COO]-	549.25073	224.1
[M+Na-2H]-	511.21155	216.7
[M]+	490.23633	212.4
[M]-	490.23743	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.24416

220.0

[M+Na]+

513.22610

223.0

[M-H]-

489.22960

229.9

[M+NH4]+

508.27070

218.5

[M+K]+

529.20004

214.0

[M+H-H2O]+

473.23414

204.5

[M+HCOO]-

535.23508

228.8

[M+CH3COO]-

549.25073

224.1

[M+Na-2H]-

511.21155

216.7

[M]+

490.23633

212.4

[M]-

490.23743

212.4

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

Schembl5309342

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe