CID 16729698

Chembl387965

Structural Information

Molecular Formula
C38H46N8O6
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C3=NNN=N3)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C38H46N8O6/c1-9-23-20-38(23,34-42-44-45-43-34)41-32(47)29-18-25(21-46(29)33(48)31(36(2,3)4)40-35(49)52-37(5,6)7)51-30-19-27(22-13-11-10-12-14-22)39-28-17-24(50-8)15-16-26(28)30/h9-17,19,23,25,29,31H,1,18,20-21H2,2-8H3,(H,40,49)(H,41,47)(H,42,43,44,45)/t23-,25-,29+,31-,38-/m1/s1
InChIKey
RUNRLBJGQOMDJY-LSSONSMQSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(2H-tetrazol-5-yl)cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

710.354 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.36128 262.6
[M+Na]+ 733.34322 264.3
[M-H]- 709.34672 271.1
[M+NH4]+ 728.38782 253.4
[M+K]+ 749.31716 259.2
[M+H-H2O]+ 693.35126 254.7
[M+HCOO]- 755.35220 268.9
[M+CH3COO]- 769.36785 278.7
[M+Na-2H]- 731.32867 260.0
[M]+ 710.35345 268.4
[M]- 710.35455 268.4
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.