PubChemLite - 8k171m5vwj (C20H20F2N8O5)

Structural Information

Molecular Formula

SMILES

CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=C(C=C(C=C3F)C(=O)N[C@H](CCC(=O)O)C(=O)O)F

InChI

InChI=1S/C20H20F2N8O5/c1-30(7-9-6-25-17-14(26-9)16(23)28-20(24)29-17)15-10(21)4-8(5-11(15)22)18(33)27-12(19(34)35)2-3-13(31)32/h4-6,12H,2-3,7H2,1H3,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29)/t12-/m1/s1

InChIKey

WLGUDGOIFDAKHG-GFCCVEGCSA-N

Compound name

(2R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-3,5-difluorobenzoyl]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]+	491.15975	210.6
[M+Na]+	513.14169	215.7
[M-H]-	489.14519	209.6
[M+NH4]+	508.18629	210.8
[M+K]+	529.11563	212.5
[M+H-H2O]+	473.14973	198.1
[M+HCOO]-	535.15067	223.1
[M+CH3COO]-	549.16632	252.3
[M+Na-2H]-	511.12714	209.6
[M]+	490.15192	208.6
[M]-	490.15302	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.15975

210.6

[M+Na]+

513.14169

215.7

[M-H]-

489.14519

209.6

[M+NH4]+

508.18629

210.8

[M+K]+

529.11563

212.5

[M+H-H2O]+

473.14973

198.1

[M+HCOO]-

535.15067

223.1

[M+CH3COO]-

549.16632

252.3

[M+Na-2H]-

511.12714

209.6

[M]+

490.15192

208.6

[M]-

490.15302

208.6

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

8k171m5vwj

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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