PubChemLite - Aminodeoxyfutalosinate (C19H19N5O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H19N5O6/c20-16-13-17(22-7-21-16)24(8-23-13)18-15(27)14(26)12(30-18)5-4-11(25)9-2-1-3-10(6-9)19(28)29/h1-3,6-8,12,14-15,18,26-27H,4-5H2,(H,28,29)(H2,20,21,22)/t12-,14-,15-,18-/m1/s1

InChIKey

JSTYUEOJPRFLHR-SCFUHWHPSA-N

Compound name

3-[3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propanoyl]benzoic acid

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]+	414.14082	194.9
[M+Na]+	436.12276	204.6
[M+NH4]+	431.16736	197.1
[M+K]+	452.09670	207.0
[M-H]-	412.12626	196.3
[M+Na-2H]-	434.10821	196.5
[M]+	413.13299	196.1
[M]-	413.13409	196.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.14082

194.9

[M+Na]+

436.12276

204.6

[M+NH4]+

431.16736

197.1

[M+K]+

452.09670

207.0

[M-H]-

412.12626

196.3

[M+Na-2H]-

434.10821

196.5

[M]+

413.13299

196.1

[M]-

413.13409

196.1

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

Aminodeoxyfutalosinate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe