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 241.0
[M+Na]+ 625.23568 243.6
[M-H]- 601.23918 242.4
[M+NH4]+ 620.28028 240.0
[M+K]+ 641.20962 238.7
[M+H-H2O]+ 585.24372 227.8
[M+HCOO]- 647.24466 249.4
[M+CH3COO]- 661.26031 270.7
[M+Na-2H]- 623.22113 231.8
[M]+ 602.24591 237.7
[M]- 602.24701 237.7
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.