CID 6479487

(cyclopentoxycarbonylamino)-[(7-methoxy-2-pyrrol-1-yl-4-quinolyl)oxy]-dioxo-[?]carboxylic acid

Structural Information

Molecular Formula
C38H45N5O8
SMILES
COC1=CC2=C(C=C1)C(=CC(=N2)N3C=CC=C3)O[C@@H]4C[C@H]5C(=O)N[C@@]6(C[C@H]6/C=C\CCCCCC(C(=O)N5C4)NC(=O)OC7CCCC7)C(=O)O
InChI
InChI=1S/C38H45N5O8/c1-49-26-15-16-28-30(19-26)39-33(42-17-9-10-18-42)21-32(28)50-27-20-31-34(44)41-38(36(46)47)22-24(38)11-5-3-2-4-6-14-29(35(45)43(31)23-27)40-37(48)51-25-12-7-8-13-25/h5,9-11,15-19,21,24-25,27,29,31H,2-4,6-8,12-14,20,22-23H2,1H3,(H,40,48)(H,41,44)(H,46,47)/b11-5-/t24-,27-,29?,31+,38-/m1/s1
InChIKey
JUGLNFCWZSQNQM-LGFGOZGBSA-N
Compound name
(1S,4R,6S,7Z,18R)-14-(cyclopentyloxycarbonylamino)-18-(7-methoxy-2-pyrrol-1-ylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

699.32684 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.33412 234.7
[M+Na]+ 722.31606 234.8
[M-H]- 698.31956 241.2
[M+NH4]+ 717.36066 228.3
[M+K]+ 738.29000 232.5
[M+H-H2O]+ 682.32410 232.9
[M+HCOO]- 744.32504 238.0
[M+CH3COO]- 758.34069 235.6
[M+Na-2H]- 720.30151 226.0
[M]+ 699.32629 232.2
[M]- 699.32739 232.2
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.