CID 170454357

5-cyclopropyl-8-fluoro-9-methyl-7-(3-methylpiperazin-1-yl)-2-oxo-1,5-benzoxazepine-3-carboxylic acid

Structural Information

Molecular Formula
C19H22FN3O4
SMILES
CC1CN(CCN1)C2=C(C(=C3C(=C2)N(C=C(C(=O)O3)C(=O)O)C4CC4)C)F
InChI
InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)14-7-15-17(11(2)16(14)20)27-19(26)13(18(24)25)9-23(15)12-3-4-12/h7,9-10,12,21H,3-6,8H2,1-2H3,(H,24,25)
InChIKey
CQISKFDPMTXXTR-UHFFFAOYSA-N
Compound name
5-cyclopropyl-8-fluoro-9-methyl-7-(3-methylpiperazin-1-yl)-2-oxo-1,5-benzoxazepine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.15942 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.166696 188.1
[M+Na]+ 398.148638 195.7
[M-H]- 374.152144 192.9
[M+NH4]+ 393.193243 190.1
[M+K]+ 414.122578 194.6
[M+H-H2O]+ 358.156680 177.6
[M+HCOO]- 420.157621 196.4
[M+CH3COO]- 434.173271 195.0
[M+Na-2H]- 396.134086 185.8
[M]+ 375.15887142 184.4
[M]- 375.15996858 184.4
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.