CID 488654

Schembl9684784

Structural Information

Molecular Formula
C21H27F2N3O3
SMILES
CCNCC1CCN(C1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)C(C)(C)C)F
InChI
InChI=1S/C21H27F2N3O3/c1-5-24-9-12-6-7-25(10-12)18-15(22)8-13-17(16(18)23)26(21(2,3)4)11-14(19(13)27)20(28)29/h8,11-12,24H,5-7,9-10H2,1-4H3,(H,28,29)
InChIKey
HYYGZLHWNUDOGC-UHFFFAOYSA-N
Compound name
1-tert-butyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

407.20206 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.20934 199.1
[M+Na]+ 430.19128 207.1
[M-H]- 406.19478 200.7
[M+NH4]+ 425.23588 209.8
[M+K]+ 446.16522 201.4
[M+H-H2O]+ 390.19932 189.5
[M+HCOO]- 452.20026 211.5
[M+CH3COO]- 466.21591 228.4
[M+Na-2H]- 428.17673 196.0
[M]+ 407.20151 198.1
[M]- 407.20261 198.1
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