PubChemLite - Tyrosyladenylate (C19H23N7O8S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)N)O

InChI

InChI=1S/C19H23N7O8S/c20-11(5-9-1-3-10(27)4-2-9)18(30)25-35(31,32)33-6-12-14(28)15(29)19(34-12)26-8-24-13-16(21)22-7-23-17(13)26/h1-4,7-8,11-12,14-15,19,27-29H,5-6,20H2,(H,25,30)(H2,21,22,23)/t11-,12+,14+,15+,19+/m0/s1

InChIKey

MJZAZMKENKZBAJ-QTOWJTHWSA-N

Compound name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]sulfamate

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]+	510.14015	207.0
[M+Na]+	532.12209	211.7
[M-H]-	508.12559	210.9
[M+NH4]+	527.16669	208.2
[M+K]+	548.09603	210.1
[M+H-H2O]+	492.13013	199.9
[M+HCOO]-	554.13107	215.8
[M+CH3COO]-	568.14672	240.3
[M+Na-2H]-	530.10754	222.4
[M]+	509.13232	210.0
[M]-	509.13342	210.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.14015

207.0

[M+Na]+

532.12209

211.7

[M-H]-

508.12559

210.9

[M+NH4]+

527.16669

208.2

[M+K]+

548.09603

210.1

[M+H-H2O]+

492.13013

199.9

[M+HCOO]-

554.13107

215.8

[M+CH3COO]-

568.14672

240.3

[M+Na-2H]-

530.10754

222.4

[M]+

509.13232

210.0

[M]-

509.13342

210.0

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

Tyrosyladenylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe