CID 3058384

L-norvaline, n-((4-oxo-3(4h)-quinazolinyl)methyl)-, dihydrochloride

Structural Information

Molecular Formula
C14H17N3O3
SMILES
CCC[C@@H](C(=O)O)NCN1C=NC2=CC=CC=C2C1=O
InChI
InChI=1S/C14H17N3O3/c1-2-5-12(14(19)20)16-9-17-8-15-11-7-4-3-6-10(11)13(17)18/h3-4,6-8,12,16H,2,5,9H2,1H3,(H,19,20)/t12-/m0/s1
InChIKey
SNBONAJBPGKSBF-LBPRGKRZSA-N
Compound name
(2S)-2-[(4-oxoquinazolin-3-yl)methylamino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.12698 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.13426 161.9
[M+Na]+ 298.11620 168.8
[M-H]- 274.11970 162.3
[M+NH4]+ 293.16080 175.3
[M+K]+ 314.09014 165.2
[M+H-H2O]+ 258.12424 153.5
[M+HCOO]- 320.12518 180.5
[M+CH3COO]- 334.14083 200.4
[M+Na-2H]- 296.10165 167.1
[M]+ 275.12643 163.2
[M]- 275.12753 163.2
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.