PubChemLite - Antibiotic a 201a (C37H50N6O14)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC/C(=C/2\C(C(C(O2)OC3=CC=C(C=C3)/C=C(\C)/C(=O)NC4C(OC(C4O)N5C=NC6=C5N=CN=C6N(C)C)CO)O)O)/OC)O)OC)OC

InChI

InChI=1S/C37H50N6O14/c1-17(34(49)41-23-21(13-44)56-35(25(23)45)43-16-40-24-32(42(3)4)38-15-39-33(24)43)12-19-8-10-20(11-9-19)55-37-27(47)26(46)30(57-37)22(50-5)14-53-36-28(48)31(52-7)29(51-6)18(2)54-36/h8-12,15-16,18,21,23,25-29,31,35-37,44-48H,13-14H2,1-7H3,(H,41,49)/b17-12+,30-22-

InChIKey

HELPZWNRUYNCJQ-QWJSOBSRSA-N

Compound name

(E)-3-[4-[(5Z)-3,4-dihydroxy-5-[2-(3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl)oxy-1-methoxyethylidene]oxolan-2-yl]oxyphenyl]-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-2-methylprop-2-enamide

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]+	803.34578	265.5
[M+Na]+	825.32772	267.8
[M-H]-	801.33122	262.5
[M+NH4]+	820.37232	266.7
[M+K]+	841.30166	269.4
[M+H-H2O]+	785.33576	252.8
[M+HCOO]-	847.33670	267.5
[M+CH3COO]-	861.35235	270.6
[M+Na-2H]-	823.31317	274.8
[M]+	802.33795	281.6
[M]-	802.33905	281.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

803.34578

265.5

[M+Na]+

825.32772

267.8

[M-H]-

801.33122

262.5

[M+NH4]+

820.37232

266.7

[M+K]+

841.30166

269.4

[M+H-H2O]+

785.33576

252.8

[M+HCOO]-

847.33670

267.5

[M+CH3COO]-

861.35235

270.6

[M+Na-2H]-

823.31317

274.8

[M]+

802.33795

281.6

[M]-

802.33905

281.6

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

Antibiotic a 201a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe