CID 154700037

Ns00117748

Structural Information

Molecular Formula
C22H22FN3O7
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.14417 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.15145 211.0
[M+Na]+ 482.13339 222.0
[M+NH4]+ 477.17799 213.1
[M+K]+ 498.10733 218.7
[M-H]- 458.13689 213.1
[M+Na-2H]- 480.11884 212.2
[M]+ 459.14362 212.6
[M]- 459.14472 212.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.