Blasticidin s (C17H26N8O5)

Structural Information

Molecular Formula

SMILES

CN(CC[C@@H](CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)O)N2C=CC(=NC2=O)N)N)C(=N)N

InChI

InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29)/t9-,10-,13+,14-/m0/s1

InChIKey

CXNPLSGKWMLZPZ-ZNIXKSQXSA-N

Compound name

(2S,3S,6R)-3-[[(3S)-3-amino-5-[carbamimidoyl(methyl)amino]pentanoyl]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]+	423.209876	201.3
[M+Na]+	445.191818	202.4
[M-H]-	421.195324	204.9
[M+NH4]+	440.236423	204.2
[M+K]+	461.165758	202.9
[M+H-H2O]+	405.199860	190.2
[M+HCOO]-	467.200801	219.2
[M+CH3COO]-	481.216451	245.4
[M+Na-2H]-	443.177266	198.7
[M]+	422.20205142	196.0
[M]-	422.20314858	196.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.209876

201.3

[M+Na]+

445.191818

202.4

[M-H]-

421.195324

204.9

[M+NH4]+

440.236423

204.2

[M+K]+

461.165758

202.9

[M+H-H2O]+

405.199860

190.2

[M+HCOO]-

467.200801

219.2

[M+CH3COO]-

481.216451

245.4

[M+Na-2H]-

443.177266

198.7

[M]+

422.20205142

196.0

[M]-

422.20314858

196.0

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

Blasticidin s

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe