CID 5276951

(2r)-3-cyclobutyl-2-[(3s)-3-(3-fluorophenyl)-4-[[4-(6-nitroimidazo[1,2-a]pyridin-3-yl)-1-piperidyl]methyl]pyrrolidin-1-yl]propanoic acid

Structural Information

Molecular Formula
C30H36FN5O4
SMILES
C1CC(C1)C[C@H](C(=O)O)N2C[C@@H](C(C2)CN3CCC(CC3)C4=CN=C5N4C=C(C=C5)[N+](=O)[O-])C6=CC(=CC=C6)F
InChI
InChI=1S/C30H36FN5O4/c31-24-6-2-5-22(14-24)26-19-34(27(30(37)38)13-20-3-1-4-20)17-23(26)16-33-11-9-21(10-12-33)28-15-32-29-8-7-25(36(39)40)18-35(28)29/h2,5-8,14-15,18,20-21,23,26-27H,1,3-4,9-13,16-17,19H2,(H,37,38)/t23?,26-,27-/m1/s1
InChIKey
QMFXDZUGEYPXTL-NQZVWMNDSA-N
Compound name
(2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[[4-(6-nitroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

549.27515 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.28243 225.6
[M+Na]+ 572.26437 222.5
[M-H]- 548.26787 232.5
[M+NH4]+ 567.30897 219.8
[M+K]+ 588.23831 215.9
[M+H-H2O]+ 532.27241 210.4
[M+HCOO]- 594.27335 231.7
[M+CH3COO]- 608.28900 244.2
[M+Na-2H]- 570.24982 218.5
[M]+ 549.27460 225.3
[M]- 549.27570 225.3
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.