PubChemLite - 216308-25-7 (C29H32N6O)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)N=C(C2=CC=C(C=C2)C3=CC=C(O3)C4=NC5=C(N4)C=C(C=C5)C(=NC6CCCC6)N)N

InChI

InChI=1S/C29H32N6O/c30-27(32-21-5-1-2-6-21)19-11-9-18(10-12-19)25-15-16-26(36-25)29-34-23-14-13-20(17-24(23)35-29)28(31)33-22-7-3-4-8-22/h9-17,21-22H,1-8H2,(H2,30,32)(H2,31,33)(H,34,35)

InChIKey

MDWLEANZLZWRKW-UHFFFAOYSA-N

Compound name

N'-cyclopentyl-2-[5-[4-(N'-cyclopentylcarbamimidoyl)phenyl]furan-2-yl]-3H-benzimidazole-5-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]+	481.27104	204.2
[M+Na]+	503.25298	205.6
[M-H]-	479.25648	220.5
[M+NH4]+	498.29758	213.8
[M+K]+	519.22692	201.4
[M+H-H2O]+	463.26102	195.2
[M+HCOO]-	525.26196	225.6
[M+CH3COO]-	539.27761	212.0
[M+Na-2H]-	501.23843	198.1
[M]+	480.26321	199.4
[M]-	480.26431	199.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.27104

204.2

[M+Na]+

503.25298

205.6

[M-H]-

479.25648

220.5

[M+NH4]+

498.29758

213.8

[M+K]+

519.22692

201.4

[M+H-H2O]+

463.26102

195.2

[M+HCOO]-

525.26196

225.6

[M+CH3COO]-

539.27761

212.0

[M+Na-2H]-

501.23843

198.1

[M]+

480.26321

199.4

[M]-

480.26431

199.4

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

216308-25-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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