PubChemLite - 106351-99-9 (C18H21N8O6P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H21N8O6P/c19-14-13-15(26-18(20)25-14)22-8-11(23-13)7-21-10-3-1-9(2-4-10)16(27)24-12(17(28)29)5-6-33(30,31)32/h1-4,8,12,21H,5-7H2,(H,24,27)(H,28,29)(H2,30,31,32)(H4,19,20,22,25,26)

InChIKey

DIKMWUBVYMCSJH-UHFFFAOYSA-N

Compound name

2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-4-phosphonobutanoic 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]+	477.13945	203.3
[M+Na]+	499.12139	205.3
[M-H]-	475.12489	200.7
[M+NH4]+	494.16599	202.6
[M+K]+	515.09533	203.2
[M+H-H2O]+	459.12943	190.8
[M+HCOO]-	521.13037	220.6
[M+CH3COO]-	535.14602	242.8
[M+Na-2H]-	497.10684	205.1
[M]+	476.13162	200.1
[M]-	476.13272	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.13945

203.3

[M+Na]+

499.12139

205.3

[M-H]-

475.12489

200.7

[M+NH4]+

494.16599

202.6

[M+K]+

515.09533

203.2

[M+H-H2O]+

459.12943

190.8

[M+HCOO]-

521.13037

220.6

[M+CH3COO]-

535.14602

242.8

[M+Na-2H]-

497.10684

205.1

[M]+

476.13162

200.1

[M]-

476.13272

200.1

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

106351-99-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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