CID 90200922

Chf-6366

Structural Information

Molecular Formula
C42H48N6O8
SMILES
CN1C(=CC(=N1)C(=O)OCCCCNC[C@@H](C2=C3C=CC(=O)NC3=C(C=C2)O)O)COC4=CC=CC(=C4)[C@H](C5=CC=CC=C5)NC(=O)O[C@H]6CN7CCC6CC7
InChI
InChI=1S/C42H48N6O8/c1-47-30(23-34(46-47)41(52)54-21-6-5-18-43-24-36(50)32-12-14-35(49)40-33(32)13-15-38(51)44-40)26-55-31-11-7-10-29(22-31)39(28-8-3-2-4-9-28)45-42(53)56-37-25-48-19-16-27(37)17-20-48/h2-4,7-15,22-23,27,36-37,39,43,49-50H,5-6,16-21,24-26H2,1H3,(H,44,51)(H,45,53)/t36-,37-,39-/m0/s1
InChIKey
YWSIONULMMKTSJ-UZGNFBRWSA-N
Compound name
4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-1-methylpyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

764.35333 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.36061 240.3
[M+Na]+ 787.34255 245.6
[M-H]- 763.34605 234.9
[M+NH4]+ 782.38715 241.9
[M+K]+ 803.31649 238.4
[M+H-H2O]+ 747.35059 222.0
[M+HCOO]- 809.35153 243.5
[M+CH3COO]- 823.36718 247.1
[M+Na-2H]- 785.32800 250.0
[M]+ 764.35278 267.9
[M]- 764.35388 267.9
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

patents stripe