PubChemLite - 98814-60-9 (C21H23N7O8)

Structural Information

Molecular Formula

SMILES

C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CN(C=O)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O

InChI

InChI=1S/C21H23N7O8/c22-21-25-17-16(19(34)26-21)28(10-30)13(7-23-17)8-27(9-29)12-3-1-11(2-4-12)18(33)24-14(20(35)36)5-6-15(31)32/h1-4,9-10,13-14H,5-8H2,(H,24,33)(H,31,32)(H,35,36)(H4,22,23,25,26,34)/t13?,14-/m0/s1

InChIKey

NQACWOLNMUVBMP-KZUDCZAMSA-N

Compound name

(2S)-2-[[4-[(2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methyl-formylamino]benzoyl]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]+	502.16808	207.7
[M+Na]+	524.15002	209.1
[M-H]-	500.15352	205.7
[M+NH4]+	519.19462	205.6
[M+K]+	540.12396	206.8
[M+H-H2O]+	484.15806	197.3
[M+HCOO]-	546.15900	216.8
[M+CH3COO]-	560.17465	246.6
[M+Na-2H]-	522.13547	206.8
[M]+	501.16025	205.0
[M]-	501.16135	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.16808

207.7

[M+Na]+

524.15002

209.1

[M-H]-

500.15352

205.7

[M+NH4]+

519.19462

205.6

[M+K]+

540.12396

206.8

[M+H-H2O]+

484.15806

197.3

[M+HCOO]-

546.15900

216.8

[M+CH3COO]-

560.17465

246.6

[M+Na-2H]-

522.13547

206.8

[M]+

501.16025

205.0

[M]-

501.16135

205.0

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

98814-60-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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