CID 488605

1-cyclopropyl-7-fluoro-8-[(3s)-3-hydroxypyrrolidin-1-yl]-9-methyl-4-oxo-1,9a-dihydroquinolizine-3-carboxylic acid

Structural Information

Molecular Formula
C18H21FN2O4
SMILES
CC1=C(C(=CN2C1C(C=C(C2=O)C(=O)O)C3CC3)F)N4CC[C@@H](C4)O
InChI
InChI=1S/C18H21FN2O4/c1-9-15-12(10-2-3-10)6-13(18(24)25)17(23)21(15)8-14(19)16(9)20-5-4-11(22)7-20/h6,8,10-12,15,22H,2-5,7H2,1H3,(H,24,25)/t11-,12?,15?/m0/s1
InChIKey
XSKLDVBYXFQVQY-BZUNDVKYSA-N
Compound name
1-cyclopropyl-7-fluoro-8-[(3S)-3-hydroxypyrrolidin-1-yl]-9-methyl-4-oxo-1,9a-dihydroquinolizine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.14853 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.15581 181.4
[M+Na]+ 371.13775 190.5
[M-H]- 347.14125 186.0
[M+NH4]+ 366.18235 189.0
[M+K]+ 387.11169 183.3
[M+H-H2O]+ 331.14579 173.5
[M+HCOO]- 393.14673 192.7
[M+CH3COO]- 407.16238 213.2
[M+Na-2H]- 369.12320 176.9
[M]+ 348.14798 180.0
[M]- 348.14908 180.0
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

No patent data available for this compound.