PubChemLite - Quinaspar (C20H20N6O5)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)N[C@@H](CC(=O)O)C(=O)O)NCC2=CC3=C(C=C2)N=C(N=C3N)N

InChI

InChI=1S/C20H20N6O5/c21-17-13-7-10(1-6-14(13)25-20(22)26-17)9-23-12-4-2-11(3-5-12)18(29)24-15(19(30)31)8-16(27)28/h1-7,15,23H,8-9H2,(H,24,29)(H,27,28)(H,30,31)(H4,21,22,25,26)/t15-/m0/s1

InChIKey

RJMVWPJFVJJJLO-HNNXBMFYSA-N

Compound name

(2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]butanedioic 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]+	425.15678	195.0
[M+Na]+	447.13872	198.1
[M-H]-	423.14222	196.7
[M+NH4]+	442.18332	199.4
[M+K]+	463.11266	195.1
[M+H-H2O]+	407.14676	184.9
[M+HCOO]-	469.14770	211.7
[M+CH3COO]-	483.16335	236.2
[M+Na-2H]-	445.12417	196.4
[M]+	424.14895	191.9
[M]-	424.15005	191.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.15678

195.0

[M+Na]+

447.13872

198.1

[M-H]-

423.14222

196.7

[M+NH4]+

442.18332

199.4

[M+K]+

463.11266

195.1

[M+H-H2O]+

407.14676

184.9

[M+HCOO]-

469.14770

211.7

[M+CH3COO]-

483.16335

236.2

[M+Na-2H]-

445.12417

196.4

[M]+

424.14895

191.9

[M]-

424.15005

191.9

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

Quinaspar

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe