PubChemLite - Chembl3302911 (C23H29N9O4)

Structural Information

Molecular Formula

SMILES

CC(CC(=N)N)NC(=O)C1=CC(=CN1C)NC(=O)C2=CC(=CN2C)NC(=O)C3=CC(=CN3C)NC=O

InChI

InChI=1S/C23H29N9O4/c1-13(5-20(24)25)27-21(34)18-7-15(10-31(18)3)29-23(36)19-8-16(11-32(19)4)28-22(35)17-6-14(26-12-33)9-30(17)2/h6-13H,5H2,1-4H3,(H3,24,25)(H,26,33)(H,27,34)(H,28,35)(H,29,36)

InChIKey

DPUPIXXJEARONJ-UHFFFAOYSA-N

Compound name

N-[5-[[5-[(4-amino-4-iminobutan-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-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]+	496.24153	215.6
[M+Na]+	518.22347	217.8
[M-H]-	494.22697	224.8
[M+NH4]+	513.26807	221.9
[M+K]+	534.19741	216.8
[M+H-H2O]+	478.23151	205.4
[M+HCOO]-	540.23245	240.2
[M+CH3COO]-	554.24810	257.8
[M+Na-2H]-	516.20892	210.5
[M]+	495.23370	216.9
[M]-	495.23480	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.24153

215.6

[M+Na]+

518.22347

217.8

[M-H]-

494.22697

224.8

[M+NH4]+

513.26807

221.9

[M+K]+

534.19741

216.8

[M+H-H2O]+

478.23151

205.4

[M+HCOO]-

540.23245

240.2

[M+CH3COO]-

554.24810

257.8

[M+Na-2H]-

516.20892

210.5

[M]+

495.23370

216.9

[M]-

495.23480

216.9

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

Chembl3302911

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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