CID 6478435

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

Structural Information

Molecular Formula
C33H42N4O8
SMILES
CC(C)(C)OC(=O)NC1CCCCC/C=C\C2CC2(NC(=O)C3C[C@H](CN3C1=O)OC4=C5C=CC(=CC5=NC=C4)OC)C(=O)O
InChI
InChI=1S/C33H42N4O8/c1-32(2,3)45-31(42)35-24-11-9-7-5-6-8-10-20-18-33(20,30(40)41)36-28(38)26-17-22(19-37(26)29(24)39)44-27-14-15-34-25-16-21(43-4)12-13-23(25)27/h8,10,12-16,20,22,24,26H,5-7,9,11,17-19H2,1-4H3,(H,35,42)(H,36,38)(H,40,41)/b10-8-/t20?,22-,24?,26?,33?/m1/s1
InChIKey
NKBBQMKXBXDZTM-XFTRTXAFSA-N
Compound name
(7Z,18R)-18-(7-methoxyquinolin-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

2
References

0
Patents

622.3003 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.30758 240.8
[M+Na]+ 645.28952 242.7
[M-H]- 621.29302 241.2
[M+NH4]+ 640.33412 235.7
[M+K]+ 661.26346 240.2
[M+H-H2O]+ 605.29756 238.4
[M+HCOO]- 667.29850 242.2
[M+CH3COO]- 681.31415 255.7
[M+Na-2H]- 643.27497 237.7
[M]+ 622.29975 239.6
[M]- 622.30085 239.6
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.