PubChemLite - Chembl383330 (C34H34N6O5)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C2=CC=CC=C2N=C1CN3C4=CC=CC=C4N(C3=O)CC5=CC=C(C=C5)CN6C(=O)C=CN(C6=O)CC(=O)O

InChI

InChI=1S/C34H34N6O5/c1-23(2)15-18-37-27-8-4-3-7-26(27)35-30(37)21-39-29-10-6-5-9-28(29)38(34(39)45)19-24-11-13-25(14-12-24)20-40-31(41)16-17-36(33(40)44)22-32(42)43/h3-14,16-17,23H,15,18-22H2,1-2H3,(H,42,43)

InChIKey

XZWUGEQEKWHIDI-UHFFFAOYSA-N

Compound name

2-[3-[[4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]phenyl]methyl]-2,4-dioxopyrimidin-1-yl]acetic acid

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]+	607.26638	248.3
[M+Na]+	629.24832	257.3
[M-H]-	605.25182	256.6
[M+NH4]+	624.29292	246.7
[M+K]+	645.22226	248.6
[M+H-H2O]+	589.25636	234.9
[M+HCOO]-	651.25730	260.5
[M+CH3COO]-	665.27295	253.1
[M+Na-2H]-	627.23377	243.1
[M]+	606.25855	256.9
[M]-	606.25965	256.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

607.26638

248.3

[M+Na]+

629.24832

257.3

[M-H]-

605.25182

256.6

[M+NH4]+

624.29292

246.7

[M+K]+

645.22226

248.6

[M+H-H2O]+

589.25636

234.9

[M+HCOO]-

651.25730

260.5

[M+CH3COO]-

665.27295

253.1

[M+Na-2H]-

627.23377

243.1

[M]+

606.25855

256.9

[M]-

606.25965

256.9

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

Chembl383330

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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