CID 6479477

(tert-butoxycarbonylamino)-[[7-methoxy-2-(3-methylpyrazol-1-yl)-4-quinolyl]oxy]-dioxo-[?]carboxylic acid

Structural Information

Molecular Formula
C37H46N6O8
SMILES
CC1=NN(C=C1)C2=NC3=C(C=CC(=C3)OC)C(=C2)O[C@@H]4C[C@H]5C(=O)N[C@@]6(C[C@H]6/C=C\CCCCCC(C(=O)N5C4)NC(=O)OC(C)(C)C)C(=O)O
InChI
InChI=1S/C37H46N6O8/c1-22-15-16-43(41-22)31-19-30(26-14-13-24(49-5)17-28(26)38-31)50-25-18-29-32(44)40-37(34(46)47)20-23(37)11-9-7-6-8-10-12-27(33(45)42(29)21-25)39-35(48)51-36(2,3)4/h9,11,13-17,19,23,25,27,29H,6-8,10,12,18,20-21H2,1-5H3,(H,39,48)(H,40,44)(H,46,47)/b11-9-/t23-,25-,27?,29+,37-/m1/s1
InChIKey
QPUNNOCALCGZEN-UHBNZWOLSA-N
Compound name
(1S,4R,6S,7Z,18R)-18-[7-methoxy-2-(3-methylpyrazol-1-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

0
Patents

702.3377 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.34498 254.8
[M+Na]+ 725.32692 257.3
[M-H]- 701.33042 257.6
[M+NH4]+ 720.37152 246.1
[M+K]+ 741.30086 254.1
[M+H-H2O]+ 685.33496 252.4
[M+HCOO]- 747.33590 255.9
[M+CH3COO]- 761.35155 269.2
[M+Na-2H]- 723.31237 246.2
[M]+ 702.33715 255.9
[M]- 702.33825 255.9
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.