PubChemLite - Afb1-n7-guanine (C22H17N5O8)

Structural Information

Molecular Formula

SMILES

COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@@H]5[C@H]([C@@H](O[C@@H]5OC4=C1)N6C=NC7=C6N=C(NC7=O)N)O

InChI

InChI=1S/C22H17N5O8/c1-32-8-4-9-12(16-11(8)6-2-3-7(28)10(6)20(31)34-16)13-15(29)19(35-21(13)33-9)27-5-24-14-17(27)25-22(23)26-18(14)30/h4-5,13,15,19,21,29H,2-3H2,1H3,(H3,23,25,26,30)/t13-,15-,19-,21+/m1/s1

InChIKey

GXTQFZWLCDHVQV-CKJDJMSUSA-N

Compound name

(3R,4R,5R,7S)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraene-16,18-dione

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]+	480.11501	201.7
[M+Na]+	502.09695	213.7
[M-H]-	478.10045	211.3
[M+NH4]+	497.14155	210.7
[M+K]+	518.07089	212.4
[M+H-H2O]+	462.10499	199.0
[M+HCOO]-	524.10593	212.4
[M+CH3COO]-	538.12158	211.3
[M+Na-2H]-	500.08240	197.3
[M]+	479.10718	210.7
[M]-	479.10828	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.11501

201.7

[M+Na]+

502.09695

213.7

[M-H]-

478.10045

211.3

[M+NH4]+

497.14155

210.7

[M+K]+

518.07089

212.4

[M+H-H2O]+

462.10499

199.0

[M+HCOO]-

524.10593

212.4

[M+CH3COO]-

538.12158

211.3

[M+Na-2H]-

500.08240

197.3

[M]+

479.10718

210.7

[M]-

479.10828

210.7

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

Afb1-n7-guanine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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