PubChemLite - 27150-04-5 (C19H22N8O5)

Structural Information

Molecular Formula

SMILES

CN(CC1=NC2=NC(=NC(=C2N1)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O

InChI

InChI=1S/C19H22N8O5/c1-27(8-12-23-14-15(20)25-19(21)26-16(14)24-12)10-4-2-9(3-5-10)17(30)22-11(18(31)32)6-7-13(28)29/h2-5,11H,6-8H2,1H3,(H,22,30)(H,28,29)(H,31,32)(H5,20,21,23,24,25,26)/t11-/m0/s1

InChIKey

DWWYTSWWEMXFNT-NSHDSACASA-N

Compound name

(2S)-2-[[4-[(2,6-diamino-7H-purin-8-yl)methyl-methylamino]benzoyl]amino]pentanedioic 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]+	443.17861	197.3
[M+Na]+	465.16055	201.1
[M-H]-	441.16405	198.3
[M+NH4]+	460.20515	200.5
[M+K]+	481.13449	198.6
[M+H-H2O]+	425.16859	187.4
[M+HCOO]-	487.16953	213.3
[M+CH3COO]-	501.18518	239.0
[M+Na-2H]-	463.14600	197.7
[M]+	442.17078	196.6
[M]-	442.17188	196.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.17861

197.3

[M+Na]+

465.16055

201.1

[M-H]-

441.16405

198.3

[M+NH4]+

460.20515

200.5

[M+K]+

481.13449

198.6

[M+H-H2O]+

425.16859

187.4

[M+HCOO]-

487.16953

213.3

[M+CH3COO]-

501.18518

239.0

[M+Na-2H]-

463.14600

197.7

[M]+

442.17078

196.6

[M]-

442.17188

196.6

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

27150-04-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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