PubChemLite - Nsc 152737 (C21H24N8O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H24N8O6/c1-29(9-11-8-24-18-16(25-11)17(22)27-21(23)28-18)13-5-3-10(7-14(13)35-2)19(32)26-12(20(33)34)4-6-15(30)31/h3,5,7-8,12H,4,6,9H2,1-2H3,(H,26,32)(H,30,31)(H,33,34)(H4,22,23,24,27,28)/t12-/m0/s1

InChIKey

XEBAVCRVAZGBDT-LBPRGKRZSA-N

Compound name

(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-3-methoxybenzoyl]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]+	485.18918	209.5
[M+Na]+	507.17112	212.8
[M-H]-	483.17462	210.7
[M+NH4]+	502.21572	209.6
[M+K]+	523.14506	211.4
[M+H-H2O]+	467.17916	198.4
[M+HCOO]-	529.18010	224.0
[M+CH3COO]-	543.19575	251.1
[M+Na-2H]-	505.15657	210.4
[M]+	484.18135	210.7
[M]-	484.18245	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.18918

209.5

[M+Na]+

507.17112

212.8

[M-H]-

483.17462

210.7

[M+NH4]+

502.21572

209.6

[M+K]+

523.14506

211.4

[M+H-H2O]+

467.17916

198.4

[M+HCOO]-

529.18010

224.0

[M+CH3COO]-

543.19575

251.1

[M+Na-2H]-

505.15657

210.4

[M]+

484.18135

210.7

[M]-

484.18245

210.7

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

Nsc 152737

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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