PubChemLite - 83144-89-2 (C35H34N10O)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)NC(=N2)CN(CC3=NC4=CC=CC=C4N3)CC(CN(CC5=NC6=CC=CC=C6N5)CC7=NC8=CC=CC=C8N7)O

InChI

InChI=1S/C35H34N10O/c46-23(17-44(19-32-36-24-9-1-2-10-25(24)37-32)20-33-38-26-11-3-4-12-27(26)39-33)18-45(21-34-40-28-13-5-6-14-29(28)41-34)22-35-42-30-15-7-8-16-31(30)43-35/h1-16,23,46H,17-22H2,(H,36,37)(H,38,39)(H,40,41)(H,42,43)

InChIKey

WCMHDQONAKSRKK-UHFFFAOYSA-N

Compound name

1,3-bis[bis(1H-benzimidazol-2-ylmethyl)amino]propan-2-ol

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]+	611.29898	207.3
[M+Na]+	633.28092	212.2
[M-H]-	609.28442	215.5
[M+NH4]+	628.32552	207.2
[M+K]+	649.25486	204.2
[M+H-H2O]+	593.28896	197.4
[M+HCOO]-	655.28990	219.3
[M+CH3COO]-	669.30555	212.2
[M+Na-2H]-	631.26637	208.9
[M]+	610.29115	212.0
[M]-	610.29225	212.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.29898

207.3

[M+Na]+

633.28092

212.2

[M-H]-

609.28442

215.5

[M+NH4]+

628.32552

207.2

[M+K]+

649.25486

204.2

[M+H-H2O]+

593.28896

197.4

[M+HCOO]-

655.28990

219.3

[M+CH3COO]-

669.30555

212.2

[M+Na-2H]-

631.26637

208.9

[M]+

610.29115

212.0

[M]-

610.29225

212.0

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

83144-89-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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