PubChemLite - Chembl27335 (C19H23N8O6P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H23N8O6P/c20-15-14-16(27-19(21)26-15)23-9-12(24-14)8-22-11-5-3-10(4-6-11)17(28)25-13(18(29)30)2-1-7-34(31,32)33/h3-6,9,13,22H,1-2,7-8H2,(H,25,28)(H,29,30)(H2,31,32,33)(H4,20,21,23,26,27)

InChIKey

KXKMDFKRBKTDDZ-UHFFFAOYSA-N

Compound name

2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-phosphonopentanoic 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]+	491.15511	207.2
[M+Na]+	513.13705	208.8
[M-H]-	489.14055	204.5
[M+NH4]+	508.18165	206.0
[M+K]+	529.11099	206.6
[M+H-H2O]+	473.14509	194.5
[M+HCOO]-	535.14603	224.3
[M+CH3COO]-	549.16168	245.6
[M+Na-2H]-	511.12250	208.7
[M]+	490.14728	204.3
[M]-	490.14838	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.15511

207.2

[M+Na]+

513.13705

208.8

[M-H]-

489.14055

204.5

[M+NH4]+

508.18165

206.0

[M+K]+

529.11099

206.6

[M+H-H2O]+

473.14509

194.5

[M+HCOO]-

535.14603

224.3

[M+CH3COO]-

549.16168

245.6

[M+Na-2H]-

511.12250

208.7

[M]+

490.14728

204.3

[M]-

490.14838

204.3

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

Chembl27335

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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