PubChemLite - Rdag678 (C21H28N6O6)

Structural Information

Molecular Formula

SMILES

CN(CC1=CC2=C(N=C(N=C2O1)N)N)C3=CC=C(C=C3)C(=O)NC(CCCC(O)O)C(O)O

InChI

InChI=1S/C21H28N6O6/c1-27(10-13-9-14-17(22)25-21(23)26-19(14)33-13)12-7-5-11(6-8-12)18(30)24-15(20(31)32)3-2-4-16(28)29/h5-9,15-16,20,28-29,31-32H,2-4,10H2,1H3,(H,24,30)(H4,22,23,25,26)

InChIKey

CANPAURMGKGVPJ-UHFFFAOYSA-N

Compound name

4-[(2,4-diaminofuro[2,3-d]pyrimidin-6-yl)methyl-methylamino]-N-(1,1,6,6-tetrahydroxyhexan-2-yl)benzamide

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]+	461.21431	206.4
[M+Na]+	483.19625	208.1
[M-H]-	459.19975	208.3
[M+NH4]+	478.24085	209.4
[M+K]+	499.17019	207.9
[M+H-H2O]+	443.20429	196.7
[M+HCOO]-	505.20523	221.4
[M+CH3COO]-	519.22088	241.5
[M+Na-2H]-	481.18170	204.9
[M]+	460.20648	206.8
[M]-	460.20758	206.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.21431

206.4

[M+Na]+

483.19625

208.1

[M-H]-

459.19975

208.3

[M+NH4]+

478.24085

209.4

[M+K]+

499.17019

207.9

[M+H-H2O]+

443.20429

196.7

[M+HCOO]-

505.20523

221.4

[M+CH3COO]-

519.22088

241.5

[M+Na-2H]-

481.18170

204.9

[M]+

460.20648

206.8

[M]-

460.20758

206.8

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

Rdag678

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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