CID 6479475

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

Structural Information

Molecular Formula
C37H45N5O8
SMILES
CC(C)(C)OC(=O)NC1CCCCC/C=C\[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O)OC4=CC(=NC5=C4C=CC(=C5)OC)N6C=CC=C6)C(=O)O
InChI
InChI=1S/C37H45N5O8/c1-36(2,3)50-35(47)39-27-13-9-7-5-6-8-12-23-21-37(23,34(45)46)40-32(43)29-19-25(22-42(29)33(27)44)49-30-20-31(41-16-10-11-17-41)38-28-18-24(48-4)14-15-26(28)30/h8,10-12,14-18,20,23,25,27,29H,5-7,9,13,19,21-22H2,1-4H3,(H,39,47)(H,40,43)(H,45,46)/b12-8-/t23-,25-,27?,29+,37-/m1/s1
InChIKey
SQUHAORDUSFHFZ-SGISLRCASA-N
Compound name
(1S,4R,6S,7Z,18R)-18-(7-methoxy-2-pyrrol-1-ylquinolin-4-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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

687.32684 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.33412 247.7
[M+Na]+ 710.31606 249.6
[M-H]- 686.31956 251.2
[M+NH4]+ 705.36066 240.5
[M+K]+ 726.29000 247.0
[M+H-H2O]+ 670.32410 245.5
[M+HCOO]- 732.32504 250.1
[M+CH3COO]- 746.34069 265.6
[M+Na-2H]- 708.30151 243.0
[M]+ 687.32629 248.1
[M]- 687.32739 248.1
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.