PubChemLite - Tetrahedral intermediate of blasticidin s (C17H28N8O6)

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=C[C@@](NC2=O)(N)O)N)C(=N)N

InChI

InChI=1S/C17H28N8O6/c1-24(15(19)20)6-4-9(18)8-11(26)22-10-2-3-12(31-13(10)14(27)28)25-7-5-17(21,30)23-16(25)29/h2-3,5,7,9-10,12-13,30H,4,6,8,18,21H2,1H3,(H3,19,20)(H,22,26)(H,23,29)(H,27,28)/t9-,10-,12+,13-,17-/m0/s1

InChIKey

MVFPGTZTOAHVBP-HXYLPHSESA-N

Compound name

(2S,3S,6R)-3-[[(3S)-3-amino-5-[carbamimidoyl(methyl)amino]pentanoyl]amino]-6-[(6S)-6-amino-6-hydroxy-2-oxo-1H-pyrimidin-3-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]+	441.22048	201.1
[M+Na]+	463.20242	200.4
[M-H]-	439.20592	201.3
[M+NH4]+	458.24702	203.8
[M+K]+	479.17636	201.7
[M+H-H2O]+	423.21046	192.2
[M+HCOO]-	485.21140	213.5
[M+CH3COO]-	499.22705	245.1
[M+Na-2H]-	461.18787	234.7
[M]+	440.21265	191.7
[M]-	440.21375	191.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.22048

201.1

[M+Na]+

463.20242

200.4

[M-H]-

439.20592

201.3

[M+NH4]+

458.24702

203.8

[M+K]+

479.17636

201.7

[M+H-H2O]+

423.21046

192.2

[M+HCOO]-

485.21140

213.5

[M+CH3COO]-

499.22705

245.1

[M+Na-2H]-

461.18787

234.7

[M]+

440.21265

191.7

[M]-

440.21375

191.7

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

Tetrahedral intermediate of blasticidin s

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe