CID 15955764

Schembl6594113

Structural Information

Molecular Formula
C21H19N3O4
SMILES
CC1=C2C(=CC=C1)N=C(OC2=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)OC
InChI
InChI=1S/C21H19N3O4/c1-12-6-5-9-16-18(12)20(26)28-21(23-16)24-17(19(25)27-2)10-13-11-22-15-8-4-3-7-14(13)15/h3-9,11,17,22H,10H2,1-2H3,(H,23,24)/t17-/m0/s1
InChIKey
MINUFATYNVUFEF-KRWDZBQOSA-N
Compound name
methyl (2S)-3-(1H-indol-3-yl)-2-[(5-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

377.13754 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.14482 188.3
[M+Na]+ 400.12676 197.0
[M-H]- 376.13026 194.5
[M+NH4]+ 395.17136 198.8
[M+K]+ 416.10070 192.7
[M+H-H2O]+ 360.13480 178.8
[M+HCOO]- 422.13574 206.7
[M+CH3COO]- 436.15139 198.3
[M+Na-2H]- 398.11221 192.4
[M]+ 377.13699 193.0
[M]- 377.13809 193.0
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

patents stripe