PubChemLite - Schembl9112216 (C27H32N8)

Structural Information

Molecular Formula

SMILES

CC1(CNC(=NC1)C2=CC3=C(C=C2)N=C(N3)CC4=NC5=C(N4)C=C(C=C5)C6=NCC(CN6)(C)C)C

InChI

InChI=1S/C27H32N8/c1-26(2)12-28-24(29-13-26)16-5-7-18-20(9-16)34-22(32-18)11-23-33-19-8-6-17(10-21(19)35-23)25-30-14-27(3,4)15-31-25/h5-10H,11-15H2,1-4H3,(H,28,29)(H,30,31)(H,32,34)(H,33,35)

InChIKey

PTSSNYHRCMYMTB-UHFFFAOYSA-N

Compound name

6-(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)-2-[[6-(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)-1H-benzimidazol-2-yl]methyl]-1H-benzimidazole

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]+	469.28228	216.3
[M+Na]+	491.26422	225.9
[M-H]-	467.26772	217.6
[M+NH4]+	486.30882	220.3
[M+K]+	507.23816	213.5
[M+H-H2O]+	451.27226	202.1
[M+HCOO]-	513.27320	220.5
[M+CH3COO]-	527.28885	220.4
[M+Na-2H]-	489.24967	214.6
[M]+	468.27445	211.5
[M]-	468.27555	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.28228

216.3

[M+Na]+

491.26422

225.9

[M-H]-

467.26772

217.6

[M+NH4]+

486.30882

220.3

[M+K]+

507.23816

213.5

[M+H-H2O]+

451.27226

202.1

[M+HCOO]-

513.27320

220.5

[M+CH3COO]-

527.28885

220.4

[M+Na-2H]-

489.24967

214.6

[M]+

468.27445

211.5

[M]-

468.27555

211.5

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

Schembl9112216

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe