PubChemLite - 113811-42-0 (C17H19N8O6P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C17H19N8O6P/c18-13-12-14(25-17(19)24-13)21-6-10(22-12)5-20-9-3-1-8(2-4-9)15(26)23-11(16(27)28)7-32(29,30)31/h1-4,6,11,20H,5,7H2,(H,23,26)(H,27,28)(H2,29,30,31)(H4,18,19,21,24,25)

InChIKey

GELPWSJJLNTEIH-UHFFFAOYSA-N

Compound name

2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-3-phosphonopropanoic 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]+	463.12380	199.3
[M+Na]+	485.10574	201.8
[M-H]-	461.10924	196.9
[M+NH4]+	480.15034	199.2
[M+K]+	501.07968	199.8
[M+H-H2O]+	445.11378	187.0
[M+HCOO]-	507.11472	217.0
[M+CH3COO]-	521.13037	240.0
[M+Na-2H]-	483.09119	201.5
[M]+	462.11597	195.8
[M]-	462.11707	195.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.12380

199.3

[M+Na]+

485.10574

201.8

[M-H]-

461.10924

196.9

[M+NH4]+

480.15034

199.2

[M+K]+

501.07968

199.8

[M+H-H2O]+

445.11378

187.0

[M+HCOO]-

507.11472

217.0

[M+CH3COO]-

521.13037

240.0

[M+Na-2H]-

483.09119

201.5

[M]+

462.11597

195.8

[M]-

462.11707

195.8

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

113811-42-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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