CID 9962214

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

Structural Information

Molecular Formula
C39H50N6O8S
SMILES
CC(C)NC1=NC(=CS1)C2=NC3=C(C=CC(=C3)OC)C(=C2)O[C@@H]4C[C@H]5C(=O)N[C@@]6(CC6/C=C\CCCCC[C@@H](C(=O)N5C4)NC(=O)OC(C)(C)C)C(=O)O
InChI
InChI=1S/C39H50N6O8S/c1-22(2)40-36-42-30(21-54-36)29-18-32(26-15-14-24(51-6)16-28(26)41-29)52-25-17-31-33(46)44-39(35(48)49)19-23(39)12-10-8-7-9-11-13-27(34(47)45(31)20-25)43-37(50)53-38(3,4)5/h10,12,14-16,18,21-23,25,27,31H,7-9,11,13,17,19-20H2,1-6H3,(H,40,42)(H,43,50)(H,44,46)(H,48,49)/b12-10-/t23?,25-,27+,31+,39-/m1/s1
InChIKey
ZGRCASQKLVYNHG-KLFQIYIKSA-N
Compound name
(1S,4R,7Z,14S,18R)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-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

1
Patents

762.34106 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.34834 254.7
[M+Na]+ 785.33028 266.6
[M-H]- 761.33378 251.9
[M+NH4]+ 780.37488 257.2
[M+K]+ 801.30422 249.6
[M+H-H2O]+ 745.33832 227.2
[M+HCOO]- 807.33926 258.4
[M+CH3COO]- 821.35491 261.6
[M+Na-2H]- 783.31573 260.6
[M]+ 762.34051 276.6
[M]- 762.34161 276.6
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

patents stripe