CID 172643009

93928-24-6

Structural Information

Molecular Formula
C24H22FN5O6
SMILES
C#CCN(CC1=CC2=C(C=C1)N=C(NC2=O)N)C3=CC(=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O)F
InChI
InChI=1S/C24H22FN5O6/c1-2-9-30(12-13-3-6-18-16(10-13)22(34)29-24(26)28-18)14-4-5-15(17(25)11-14)21(33)27-19(23(35)36)7-8-20(31)32/h1,3-6,10-11,19H,7-9,12H2,(H,27,33)(H,31,32)(H,35,36)(H3,26,28,29,34)
InChIKey
SQQYANUOIIXAQM-UHFFFAOYSA-N
Compound name
2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

495.15543 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.16271 219.5
[M+Na]+ 518.14465 224.0
[M-H]- 494.14815 216.7
[M+NH4]+ 513.18925 220.0
[M+K]+ 534.11859 219.0
[M+H-H2O]+ 478.15269 202.4
[M+HCOO]- 540.15363 226.8
[M+CH3COO]- 554.16928 248.6
[M+Na-2H]- 516.13010 214.7
[M]+ 495.15488 211.6
[M]- 495.15598 211.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.