PubChemLite - Chembl69749 (C24H32N8O5)

Structural Information

Molecular Formula

SMILES

CC1=C(N=C(O1)CNC(=O)C2=CC(=CN2C)NC(=O)C3=CC(=CN3C)NC=O)C(=O)NCCCN(C)C

InChI

InChI=1S/C24H32N8O5/c1-15-21(24(36)25-7-6-8-30(2)3)29-20(37-15)11-26-22(34)18-10-17(13-32(18)5)28-23(35)19-9-16(27-14-33)12-31(19)4/h9-10,12-14H,6-8,11H2,1-5H3,(H,25,36)(H,26,34)(H,27,33)(H,28,35)

InChIKey

MSOGEAJZHDALAA-UHFFFAOYSA-N

Compound name

N-[3-(dimethylamino)propyl]-2-[[[4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]methyl]-5-methyl-1,3-oxazole-4-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]+	513.25688	223.6
[M+Na]+	535.23882	226.7
[M-H]-	511.24232	234.5
[M+NH4]+	530.28342	229.2
[M+K]+	551.21276	226.8
[M+H-H2O]+	495.24686	213.3
[M+HCOO]-	557.24780	248.8
[M+CH3COO]-	571.26345	259.7
[M+Na-2H]-	533.22427	219.5
[M]+	512.24905	231.6
[M]-	512.25015	231.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.25688

223.6

[M+Na]+

535.23882

226.7

[M-H]-

511.24232

234.5

[M+NH4]+

530.28342

229.2

[M+K]+

551.21276

226.8

[M+H-H2O]+

495.24686

213.3

[M+HCOO]-

557.24780

248.8

[M+CH3COO]-

571.26345

259.7

[M+Na-2H]-

533.22427

219.5

[M]+

512.24905

231.6

[M]-

512.25015

231.6

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

Chembl69749

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe