PubChemLite - Schembl548386 (C32H46N6O)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCCN=C(C1=CC=C(C=C1)C2=CC=C(O2)C3=CC=C(C=C3)C(=NCCCN(CC)CC)N)N

InChI

InChI=1S/C32H46N6O/c1-5-37(6-2)23-9-21-35-31(33)27-15-11-25(12-16-27)29-19-20-30(39-29)26-13-17-28(18-14-26)32(34)36-22-10-24-38(7-3)8-4/h11-20H,5-10,21-24H2,1-4H3,(H2,33,35)(H2,34,36)

InChIKey

ZUTVYOSJZQYIGK-UHFFFAOYSA-N

Compound name

N'-[3-(diethylamino)propyl]-4-[5-[4-[N'-[3-(diethylamino)propyl]carbamimidoyl]phenyl]furan-2-yl]benzenecarboximidamide

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]+	531.38058	244.4
[M+Na]+	553.36252	242.7
[M-H]-	529.36602	257.0
[M+NH4]+	548.40712	250.0
[M+K]+	569.33646	240.6
[M+H-H2O]+	513.37056	231.1
[M+HCOO]-	575.37150	270.7
[M+CH3COO]-	589.38715	275.5
[M+Na-2H]-	551.34797	239.5
[M]+	530.37275	248.1
[M]-	530.37385	248.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.38058

244.4

[M+Na]+

553.36252

242.7

[M-H]-

529.36602

257.0

[M+NH4]+

548.40712

250.0

[M+K]+

569.33646

240.6

[M+H-H2O]+

513.37056

231.1

[M+HCOO]-

575.37150

270.7

[M+CH3COO]-

589.38715

275.5

[M+Na-2H]-

551.34797

239.5

[M]+

530.37275

248.1

[M]-

530.37385

248.1

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

Schembl548386

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe