PubChemLite - Stallimycin (C22H27N9O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H27N9O4/c1-29-9-13(26-12-32)6-17(29)21(34)28-15-8-18(31(3)11-15)22(35)27-14-7-16(30(2)10-14)20(33)25-5-4-19(23)24/h6-12H,4-5H2,1-3H3,(H3,23,24)(H,25,33)(H,26,32)(H,27,35)(H,28,34)

InChIKey

UPBAOYRENQEPJO-UHFFFAOYSA-N

Compound name

N-[5-[[5-[(3-amino-3-iminopropyl)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]+	482.22588	210.6
[M+Na]+	504.20782	213.6
[M-H]-	480.21132	219.7
[M+NH4]+	499.25242	217.5
[M+K]+	520.18176	211.9
[M+H-H2O]+	464.21586	200.2
[M+HCOO]-	526.21680	236.4
[M+CH3COO]-	540.23245	254.1
[M+Na-2H]-	502.19327	206.9
[M]+	481.21805	212.1
[M]-	481.21915	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.22588

210.6

[M+Na]+

504.20782

213.6

[M-H]-

480.21132

219.7

[M+NH4]+

499.25242

217.5

[M+K]+

520.18176

211.9

[M+H-H2O]+

464.21586

200.2

[M+HCOO]-

526.21680

236.4

[M+CH3COO]-

540.23245

254.1

[M+Na-2H]-

502.19327

206.9

[M]+

481.21805

212.1

[M]-

481.21915

212.1

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

Stallimycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe