CID 54717412

Schembl13917390

Structural Information

Molecular Formula
C21H22FN7O7S
SMILES
CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=C(C=C(C=C3)F)N4C=NC(=N4)C(=O)NS(=O)(=O)C)C
InChI
InChI=1S/C21H22FN7O7S/c1-21(2)20-25-14(15(30)19(33)28(20)6-7-36-21)17(31)23-9-11-4-5-12(22)8-13(11)29-10-24-16(26-29)18(32)27-37(3,34)35/h4-5,8,10,30H,6-7,9H2,1-3H3,(H,23,31)(H,27,32)
InChIKey
IBWJODUVZHBXEH-UHFFFAOYSA-N
Compound name
N-[[4-fluoro-2-[3-(methylsulfonylcarbamoyl)-1,2,4-triazol-1-yl]phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

535.12854 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.13582 219.7
[M+Na]+ 558.11776 227.7
[M-H]- 534.12126 223.5
[M+NH4]+ 553.16236 220.7
[M+K]+ 574.09170 224.3
[M+H-H2O]+ 518.12580 210.2
[M+HCOO]- 580.12674 226.2
[M+CH3COO]- 594.14239 247.1
[M+Na-2H]- 556.10321 221.9
[M]+ 535.12799 224.3
[M]- 535.12909 224.3
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