PubChemLite - Chembl66046 (C27H41N8O4)

Structural Information

Molecular Formula

SMILES

CN(C)CCCNC(=O)C1=CC(=C[N+]1(C)C)NC(=O)C2=CC(=C[N+]2(C)C)NC(=O)C3=CC(=C[N+]3(C)C)NC=O

InChI

InChI=1S/C27H38N8O4/c1-32(2)11-9-10-28-25(37)22-13-20(16-34(22,5)6)30-27(39)24-14-21(17-35(24,7)8)31-26(38)23-12-19(29-18-36)15-33(23,3)4/h12-18H,9-11H2,1-8H3,(H-3,28,29,30,31,36,37,38,39)/p+3

InChIKey

HSQHSBVKWNIKJB-UHFFFAOYSA-Q

Compound name

N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1,1-dimethylpyrrol-1-ium-3-yl]carbamoyl]-1,1-dimethylpyrrol-1-ium-3-yl]-4-formamido-1,1-dimethylpyrrol-1-ium-2-carboxamide

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]+	542.33238	207.4
[M+Na]+	564.31432	210.1
[M-H]-	540.31782	216.5
[M+NH4]+	559.35892	218.1
[M+K]+	580.28826	192.8
[M+H-H2O]+	524.32236	207.8
[M+HCOO]-	586.32330	228.5
[M+CH3COO]-	600.33895	239.6
[M+Na-2H]-	562.29977	215.6
[M]+	541.32455	208.4
[M]-	541.32565	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.33238

207.4

[M+Na]+

564.31432

210.1

[M-H]-

540.31782

216.5

[M+NH4]+

559.35892

218.1

[M+K]+

580.28826

192.8

[M+H-H2O]+

524.32236

207.8

[M+HCOO]-

586.32330

228.5

[M+CH3COO]-

600.33895

239.6

[M+Na-2H]-

562.29977

215.6

[M]+

541.32455

208.4

[M]-

541.32565

208.4

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

Chembl66046

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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