CID 479570

1-cyclopropyl-8-((3r,4r)-3,4'-diamino-4-ethynyl-[1,3']bipyrrolidinyl-1'-yl)-7-fluoro-9-methyl-4-oxo-4h-quinolizine-3-carboxylic acid

Structural Information

Molecular Formula
C24H28FN5O3
SMILES
CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4CC(C(C4)N5C[C@H]([C@H](C5)N)C#C)N
InChI
InChI=1S/C24H28FN5O3/c1-3-13-7-28(9-18(13)26)20-11-29(10-19(20)27)22-12(2)21-15(14-4-5-14)6-16(24(32)33)23(31)30(21)8-17(22)25/h1,6,8,13-14,18-20H,4-5,7,9-11,26-27H2,2H3,(H,32,33)/t13-,18+,19?,20?/m1/s1
InChIKey
HHDHKUMLDYQZOO-XBOBTTFXSA-N
Compound name
8-[3-amino-4-[(3R,4R)-3-amino-4-ethynylpyrrolidin-1-yl]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

453.21762 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.22490 202.8
[M+Na]+ 476.20684 217.3
[M-H]- 452.21034 208.1
[M+NH4]+ 471.25144 207.0
[M+K]+ 492.18078 203.0
[M+H-H2O]+ 436.21488 191.3
[M+HCOO]- 498.21582 211.5
[M+CH3COO]- 512.23147 209.2
[M+Na-2H]- 474.19229 194.3
[M]+ 453.21707 196.5
[M]- 453.21817 196.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.