PubChemLite - Ns00117748 (C22H22FN3O7)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1N2C(=NC3=C(C2=O)C=C(C=C3)NC4C(C(C(C(O4)C(=O)O)O)O)O)CF

InChI

InChI=1S/C22H22FN3O7/c1-10-4-2-3-5-14(10)26-15(9-23)25-13-7-6-11(8-12(13)21(26)30)24-20-18(29)16(27)17(28)19(33-20)22(31)32/h2-8,16-20,24,27-29H,9H2,1H3,(H,31,32)

InChIKey

VYGBGLNICWUQHO-UHFFFAOYSA-N

Compound name

6-[[2-(fluoromethyl)-3-(2-methylphenyl)-4-oxoquinazolin-6-yl]amino]-3,4,5-trihydroxyoxane-2-carboxylic 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]+	460.15145	209.4
[M+Na]+	482.13339	216.3
[M-H]-	458.13689	212.4
[M+NH4]+	477.17799	211.7
[M+K]+	498.10733	212.3
[M+H-H2O]+	442.14143	197.8
[M+HCOO]-	504.14237	218.0
[M+CH3COO]-	518.15802	233.2
[M+Na-2H]-	480.11884	207.6
[M]+	459.14362	207.7
[M]-	459.14472	207.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.15145

209.4

[M+Na]+

482.13339

216.3

[M-H]-

458.13689

212.4

[M+NH4]+

477.17799

211.7

[M+K]+

498.10733

212.3

[M+H-H2O]+

442.14143

197.8

[M+HCOO]-

504.14237

218.0

[M+CH3COO]-

518.15802

233.2

[M+Na-2H]-

480.11884

207.6

[M]+

459.14362

207.7

[M]-

459.14472

207.7

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

Ns00117748

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe