CID 71558565

Azd8871

Structural Information

Molecular Formula
C38H42N6O6S2
SMILES
CN(CCCN1C2=C(C=C(C=C2)CNC[C@@H](C3=C4C=CC(=O)NC4=C(C=C3)O)O)N=N1)C5CCC(CC5)OC(=O)C(C6=CC=CS6)(C7=CC=CS7)O
InChI
InChI=1S/C38H42N6O6S2/c1-43(25-8-10-26(11-9-25)50-37(48)38(49,33-5-2-19-51-33)34-6-3-20-52-34)17-4-18-44-30-14-7-24(21-29(30)41-42-44)22-39-23-32(46)27-12-15-31(45)36-28(27)13-16-35(47)40-36/h2-3,5-7,12-16,19-21,25-26,32,39,45-46,49H,4,8-11,17-18,22-23H2,1H3,(H,40,47)/t25?,26?,32-/m0/s1
InChIKey
ZNKWRAKPQQZLNX-FFJARJNZSA-N
Compound name
[4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

23
Patents

742.26074 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.26802 245.6
[M+Na]+ 765.24996 246.2
[M-H]- 741.25346 255.2
[M+NH4]+ 760.29456 242.6
[M+K]+ 781.22390 242.8
[M+H-H2O]+ 725.25800 240.8
[M+HCOO]- 787.25894 247.7
[M+CH3COO]- 801.27459 247.8
[M+Na-2H]- 763.23541 245.4
[M]+ 742.26019 251.3
[M]- 742.26129 251.3
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