PubChemLite - Chembl1195278 (C27H33N11O4)

Structural Information

Molecular Formula

SMILES

CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NC4=CN(C(=C4)C(=O)NCCC(=N)N)C)C)C)N

InChI

InChI=1S/C27H33N11O4/c1-35-11-15(28)7-19(35)25(40)32-17-9-21(37(3)13-17)27(42)34-18-10-22(38(4)14-18)26(41)33-16-8-20(36(2)12-16)24(39)31-6-5-23(29)30/h7-14H,5-6,28H2,1-4H3,(H3,29,30)(H,31,39)(H,32,40)(H,33,41)(H,34,42)

InChIKey

PSIWKEBXUHAKAJ-UHFFFAOYSA-N

Compound name

4-amino-N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-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]+	576.27898	242.9
[M+Na]+	598.26092	250.1
[M-H]-	574.26442	242.4
[M+NH4]+	593.30552	246.9
[M+K]+	614.23486	254.1
[M+H-H2O]+	558.26896	223.0
[M+HCOO]-	620.26990	247.7
[M+CH3COO]-	634.28555	273.6
[M+Na-2H]-	596.24637	253.5
[M]+	575.27115	277.1
[M]-	575.27225	277.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.27898

242.9

[M+Na]+

598.26092

250.1

[M-H]-

574.26442

242.4

[M+NH4]+

593.30552

246.9

[M+K]+

614.23486

254.1

[M+H-H2O]+

558.26896

223.0

[M+HCOO]-

620.26990

247.7

[M+CH3COO]-

634.28555

273.6

[M+Na-2H]-

596.24637

253.5

[M]+

575.27115

277.1

[M]-

575.27225

277.1

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

Chembl1195278

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe