PubChemLite - Chembl3302862 (C21H25N9O4)

Structural Information

Molecular Formula

SMILES

CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NCC(=N)N)C)C)NC=O

InChI

InChI=1S/C21H25N9O4/c1-28-8-12(25-11-31)4-16(28)20(33)27-14-6-17(30(3)10-14)21(34)26-13-5-15(29(2)9-13)19(32)24-7-18(22)23/h4-6,8-11H,7H2,1-3H3,(H3,22,23)(H,24,32)(H,25,31)(H,26,34)(H,27,33)

InChIKey

UMZDGSZHCSJXQD-UHFFFAOYSA-N

Compound name

N-[5-[[5-[(2-amino-2-iminoethyl)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]+	468.21022	206.7
[M+Na]+	490.19216	210.1
[M-H]-	466.19566	216.0
[M+NH4]+	485.23676	214.1
[M+K]+	506.16610	208.6
[M+H-H2O]+	450.20020	196.4
[M+HCOO]-	512.20114	232.8
[M+CH3COO]-	526.21679	251.3
[M+Na-2H]-	488.17761	203.4
[M]+	467.20239	207.8
[M]-	467.20349	207.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.21022

206.7

[M+Na]+

490.19216

210.1

[M-H]-

466.19566

216.0

[M+NH4]+

485.23676

214.1

[M+K]+

506.16610

208.6

[M+H-H2O]+

450.20020

196.4

[M+HCOO]-

512.20114

232.8

[M+CH3COO]-

526.21679

251.3

[M+Na-2H]-

488.17761

203.4

[M]+

467.20239

207.8

[M]-

467.20349

207.8

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

Chembl3302862

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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