PubChemLite - (2s)-2-[[4-[(2,4-diamino-7h-pyrrolo[2,3-d]pyrimidin-5-yl)methylamino]benzoyl]amino]pentanedioic acid (C19H21N7O5)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CNC3=NC(=NC(=C23)N)N

InChI

InChI=1S/C19H21N7O5/c20-15-14-10(8-23-16(14)26-19(21)25-15)7-22-11-3-1-9(2-4-11)17(29)24-12(18(30)31)5-6-13(27)28/h1-4,8,12,22H,5-7H2,(H,24,29)(H,27,28)(H,30,31)(H5,20,21,23,25,26)/t12-/m0/s1

InChIKey

NVNGVVOWLVRFNV-LBPRGKRZSA-N

Compound name

(2S)-2-[[4-[(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methylamino]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]+	428.16771	193.3
[M+Na]+	450.14965	197.0
[M-H]-	426.15315	193.8
[M+NH4]+	445.19425	197.7
[M+K]+	466.12359	193.4
[M+H-H2O]+	410.15769	183.8
[M+HCOO]-	472.15863	210.0
[M+CH3COO]-	486.17428	233.4
[M+Na-2H]-	448.13510	193.9
[M]+	427.15988	190.9
[M]-	427.16098	190.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.16771

193.3

[M+Na]+

450.14965

197.0

[M-H]-

426.15315

193.8

[M+NH4]+

445.19425

197.7

[M+K]+

466.12359

193.4

[M+H-H2O]+

410.15769

183.8

[M+HCOO]-

472.15863

210.0

[M+CH3COO]-

486.17428

233.4

[M+Na-2H]-

448.13510

193.9

[M]+

427.15988

190.9

[M]-

427.16098

190.9

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

(2s)-2-[[4-[(2,4-diamino-7h-pyrrolo[2,3-d]pyrimidin-5-yl)methylamino]benzoyl]amino]pentanedioic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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