PubChemLite - Nsc724463 (C25H34N8O4)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CN(C(=C1)C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NCCCN(C)C)C)C)C

InChI

InChI=1S/C25H34N8O4/c1-16(34)27-17-10-21(32(5)13-17)24(36)29-19-12-22(33(6)15-19)25(37)28-18-11-20(31(4)14-18)23(35)26-8-7-9-30(2)3/h10-15H,7-9H2,1-6H3,(H,26,35)(H,27,34)(H,28,37)(H,29,36)

InChIKey

CLYLTEYCEBIHOM-UHFFFAOYSA-N

Compound name

4-acetamido-N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-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]+	511.27758	222.9
[M+Na]+	533.25952	225.5
[M-H]-	509.26302	233.3
[M+NH4]+	528.30412	230.0
[M+K]+	549.23346	224.9
[M+H-H2O]+	493.26756	212.6
[M+HCOO]-	555.26850	247.7
[M+CH3COO]-	569.28415	260.1
[M+Na-2H]-	531.24497	217.0
[M]+	510.26975	228.8
[M]-	510.27085	228.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.27758

222.9

[M+Na]+

533.25952

225.5

[M-H]-

509.26302

233.3

[M+NH4]+

528.30412

230.0

[M+K]+

549.23346

224.9

[M+H-H2O]+

493.26756

212.6

[M+HCOO]-

555.26850

247.7

[M+CH3COO]-

569.28415

260.1

[M+Na-2H]-

531.24497

217.0

[M]+

510.26975

228.8

[M]-

510.27085

228.8

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

Nsc724463

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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