PubChemLite - N-[isoleucinyl]-n'-[adenosyl]-diaminosufone (C16H26N8O6S)

Structural Information

Molecular Formula

SMILES

CC[C@H](C)[C@@H](C(=O)NS(=O)(=O)NC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O)N

InChI

InChI=1S/C16H26N8O6S/c1-3-7(2)9(17)15(27)23-31(28,29)22-4-8-11(25)12(26)16(30-8)24-6-21-10-13(18)19-5-20-14(10)24/h5-9,11-12,16,22,25-26H,3-4,17H2,1-2H3,(H,23,27)(H2,18,19,20)/t7-,8+,9-,11+,12+,16+/m0/s1

InChIKey

XVTRBLLRODNOJV-VBJYJYTRSA-N

Compound name

(2S,3S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-3-methylpentanamide

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]+	459.17690	200.2
[M+Na]+	481.15884	204.4
[M-H]-	457.16234	201.8
[M+NH4]+	476.20344	204.3
[M+K]+	497.13278	203.1
[M+H-H2O]+	441.16688	193.2
[M+HCOO]-	503.16782	209.8
[M+CH3COO]-	517.18347	237.1
[M+Na-2H]-	479.14429	199.8
[M]+	458.16907	201.8
[M]-	458.17017	201.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.17690

200.2

[M+Na]+

481.15884

204.4

[M-H]-

457.16234

201.8

[M+NH4]+

476.20344

204.3

[M+K]+

497.13278

203.1

[M+H-H2O]+

441.16688

193.2

[M+HCOO]-

503.16782

209.8

[M+CH3COO]-

517.18347

237.1

[M+Na-2H]-

479.14429

199.8

[M]+

458.16907

201.8

[M]-

458.17017

201.8

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

N-[isoleucinyl]-n'-[adenosyl]-diaminosufone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe