CID 54679996

Schembl5013025

Structural Information

Molecular Formula
C20H23FN4O5
SMILES
CC1(C2=NC(=C(C(=O)N2CCCO1)O)C(=O)NCC3=C(C=C(C=C3)F)C(=O)NC)C
InChI
InChI=1S/C20H23FN4O5/c1-20(2)19-24-14(15(26)18(29)25(19)7-4-8-30-20)17(28)23-10-11-5-6-12(21)9-13(11)16(27)22-3/h5-6,9,26H,4,7-8,10H2,1-3H3,(H,22,27)(H,23,28)
InChIKey
ZOOCBHIGFRTPKD-UHFFFAOYSA-N
Compound name
N-[[4-fluoro-2-(methylcarbamoyl)phenyl]methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

418.16525 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.17253 197.2
[M+Na]+ 441.15447 203.6
[M-H]- 417.15797 202.1
[M+NH4]+ 436.19907 205.0
[M+K]+ 457.12841 206.5
[M+H-H2O]+ 401.16251 186.7
[M+HCOO]- 463.16345 211.5
[M+CH3COO]- 477.17910 229.7
[M+Na-2H]- 439.13992 198.8
[M]+ 418.16470 195.2
[M]- 418.16580 195.2
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.