PubChemLite - [4-({[5-benzyloxy-1-(3-carbamimidoyl-benzyl)-1h-indole-2-carbonyl]-amino}-methyl)-phenyl]-trimethyl-ammonium (C34H36N5O2)

Structural Information

Molecular Formula

SMILES

C[N+](C)(C)C1=CC=C(C=C1)CNC(=O)C2=CC3=C(N2CC4=CC(=CC=C4)C(=N)N)C=CC(=C3)OCC5=CC=CC=C5

InChI

InChI=1S/C34H35N5O2/c1-39(2,3)29-14-12-24(13-15-29)21-37-34(40)32-20-28-19-30(41-23-25-8-5-4-6-9-25)16-17-31(28)38(32)22-26-10-7-11-27(18-26)33(35)36/h4-20H,21-23H2,1-3H3,(H3-,35,36,37,40)/p+1

InChIKey

UFKJQTGPBFWMGT-UHFFFAOYSA-O

Compound name

[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium

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]+	547.29418	235.4
[M+Na]+	569.27612	237.6
[M-H]-	545.27962	248.1
[M+NH4]+	564.32072	239.5
[M+K]+	585.25006	225.6
[M+H-H2O]+	529.28416	225.2
[M+HCOO]-	591.28510	256.5
[M+CH3COO]-	605.30075	256.9
[M+Na-2H]-	567.26157	239.3
[M]+	546.28635	235.2
[M]-	546.28745	235.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.29418

235.4

[M+Na]+

569.27612

237.6

[M-H]-

545.27962

248.1

[M+NH4]+

564.32072

239.5

[M+K]+

585.25006

225.6

[M+H-H2O]+

529.28416

225.2

[M+HCOO]-

591.28510

256.5

[M+CH3COO]-

605.30075

256.9

[M+Na-2H]-

567.26157

239.3

[M]+

546.28635

235.2

[M]-

546.28745

235.2

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

[4-({[5-benzyloxy-1-(3-carbamimidoyl-benzyl)-1h-indole-2-carbonyl]-amino}-methyl)-phenyl]-trimethyl-ammonium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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