PubChemLite - 113811-44-2 (C20H25N8O6P)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)NC(CCCCP(=O)(O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N

InChI

InChI=1S/C20H25N8O6P/c21-16-15-17(28-20(22)27-16)24-10-13(25-15)9-23-12-6-4-11(5-7-12)18(29)26-14(19(30)31)3-1-2-8-35(32,33)34/h4-7,10,14,23H,1-3,8-9H2,(H,26,29)(H,30,31)(H2,32,33,34)(H4,21,22,24,27,28)

InChIKey

QDNOMSXKUKXOBE-UHFFFAOYSA-N

Compound name

2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-6-phosphonohexanoic 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]+	505.17076	211.2
[M+Na]+	527.15270	212.3
[M-H]-	503.15620	208.3
[M+NH4]+	522.19730	209.4
[M+K]+	543.12664	209.9
[M+H-H2O]+	487.16074	198.3
[M+HCOO]-	549.16168	227.9
[M+CH3COO]-	563.17733	248.4
[M+Na-2H]-	525.13815	212.2
[M]+	504.16293	208.6
[M]-	504.16403	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.17076

211.2

[M+Na]+

527.15270

212.3

[M-H]-

503.15620

208.3

[M+NH4]+

522.19730

209.4

[M+K]+

543.12664

209.9

[M+H-H2O]+

487.16074

198.3

[M+HCOO]-

549.16168

227.9

[M+CH3COO]-

563.17733

248.4

[M+Na-2H]-

525.13815

212.2

[M]+

504.16293

208.6

[M]-

504.16403

208.6

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

113811-44-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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