CID 6479486

[2-(2-acetamidothiazol-4-yl)-7-methoxy-4-quinolyl]oxy-dioxo-[[(1r)-1,2,2-trimethylpropyl]carbamoylamino][?]carboxylic acid

Structural Information

Molecular Formula
C40H51N7O8S
SMILES
C[C@H](C(C)(C)C)NC(=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)C6=CSC(=N6)NC(=O)C)C(=O)O
InChI
InChI=1S/C40H51N7O8S/c1-22(39(3,4)5)41-37(53)44-28-13-11-9-7-8-10-12-24-19-40(24,36(51)52)46-34(49)32-17-26(20-47(32)35(28)50)55-33-18-30(31-21-56-38(45-31)42-23(2)48)43-29-16-25(54-6)14-15-27(29)33/h10,12,14-16,18,21-22,24,26,28,32H,7-9,11,13,17,19-20H2,1-6H3,(H,46,49)(H,51,52)(H2,41,44,53)(H,42,45,48)/b12-10-/t22-,24-,26-,28?,32+,40-/m1/s1
InChIKey
OAKWVRZJCHBROB-RPMMNHIOSA-N
Compound name
(1S,4R,6S,7Z,18R)-18-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-14-[[(2R)-3,3-dimethylbutan-2-yl]carbamoylamino]-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

789.352 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 790.35928 259.1
[M+Na]+ 812.34122 270.4
[M-H]- 788.34472 256.9
[M+NH4]+ 807.38582 261.8
[M+K]+ 828.31516 254.4
[M+H-H2O]+ 772.34926 231.1
[M+HCOO]- 834.35020 262.8
[M+CH3COO]- 848.36585 265.9
[M+Na-2H]- 810.32667 267.6
[M]+ 789.35145 284.5
[M]- 789.35255 284.5
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.