CID 6918208

A-70826

Structural Information

Molecular Formula
C29H33F3N6O5
SMILES
CCC[C@@H](C(=O)N[C@@H](CCC)C(=O)NC1CCN(C1)C2=C(C=C3C(=O)C(=CN(C3=N2)C4=C(C=C(C=C4)F)F)C(=O)O)F)N
InChI
InChI=1S/C29H33F3N6O5/c1-3-5-21(33)27(40)35-22(6-4-2)28(41)34-16-9-10-37(13-16)26-20(32)12-17-24(39)18(29(42)43)14-38(25(17)36-26)23-8-7-15(30)11-19(23)31/h7-8,11-12,14,16,21-22H,3-6,9-10,13,33H2,1-2H3,(H,34,41)(H,35,40)(H,42,43)/t16?,21-,22-/m0/s1
InChIKey
QFQGBFRGILVSNY-LALCZMHNSA-N
Compound name
7-[3-[[(2S)-2-[[(2S)-2-aminopentanoyl]amino]pentanoyl]amino]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

602.24646 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.25374 232.9
[M+Na]+ 625.23568 236.4
[M+NH4]+ 620.28028 231.3
[M+K]+ 641.20962 236.4
[M-H]- 601.23918 230.2
[M+Na-2H]- 623.22113 231.3
[M]+ 602.24591 231.5
[M]- 602.24701 231.5
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.