PubChemLite - Cytomycin (C17H23N7O5)

Structural Information

Molecular Formula

SMILES

CN1CCC(N=C1N)CC(=O)NC2C=CC(OC2C(=O)O)N3C=CC(=NC3=O)N

InChI

InChI=1S/C17H23N7O5/c1-23-6-4-9(20-16(23)19)8-12(25)21-10-2-3-13(29-14(10)15(26)27)24-7-5-11(18)22-17(24)28/h2-3,5,7,9-10,13-14H,4,6,8H2,1H3,(H2,19,20)(H,21,25)(H,26,27)(H2,18,22,28)

InChIKey

NXYZPLILSHUEBR-UHFFFAOYSA-N

Compound name

3-[[2-(2-amino-1-methyl-5,6-dihydro-4H-pyrimidin-4-yl)acetyl]amino]-6-(4-amino-2-oxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid

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]+	406.18334	199.0
[M+Na]+	428.16528	203.7
[M-H]-	404.16878	202.3
[M+NH4]+	423.20988	200.4
[M+K]+	444.13922	200.5
[M+H-H2O]+	388.17332	187.1
[M+HCOO]-	450.17426	211.3
[M+CH3COO]-	464.18991	230.6
[M+Na-2H]-	426.15073	197.7
[M]+	405.17551	194.0
[M]-	405.17661	194.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.18334

199.0

[M+Na]+

428.16528

203.7

[M-H]-

404.16878

202.3

[M+NH4]+

423.20988

200.4

[M+K]+

444.13922

200.5

[M+H-H2O]+

388.17332

187.1

[M+HCOO]-

450.17426

211.3

[M+CH3COO]-

464.18991

230.6

[M+Na-2H]-

426.15073

197.7

[M]+

405.17551

194.0

[M]-

405.17661

194.0

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

Cytomycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe