CID 15955809

5-methyl-n-[6-[[(2-pyridyl)carbonyl]amino]-4-oxo-4h-3,1-benzoxazin 2-yl]-l-alanine, methyl ester

Structural Information

Molecular Formula
C19H18N4O5
SMILES
CC1=C(C=CC2=C1C(=O)OC(=N2)N[C@@H](C)C(=O)OC)NC(=O)C3=CC=CC=N3
InChI
InChI=1S/C19H18N4O5/c1-10-12(22-16(24)14-6-4-5-9-20-14)7-8-13-15(10)18(26)28-19(23-13)21-11(2)17(25)27-3/h4-9,11H,1-3H3,(H,21,23)(H,22,24)/t11-/m0/s1
InChIKey
PVSVNIOBQUCBFS-NSHDSACASA-N
Compound name
methyl (2S)-2-[[5-methyl-4-oxo-6-(pyridine-2-carbonylamino)-3,1-benzoxazin-2-yl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.12772 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.13500 189.6
[M+Na]+ 405.11694 196.5
[M-H]- 381.12044 195.7
[M+NH4]+ 400.16154 197.2
[M+K]+ 421.09088 194.7
[M+H-H2O]+ 365.12498 178.8
[M+HCOO]- 427.12592 208.7
[M+CH3COO]- 441.14157 225.4
[M+Na-2H]- 403.10239 193.8
[M]+ 382.12717 193.8
[M]- 382.12827 193.8
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.