CID 500674

1-[(1-{(2s)-2-[(tert-butoxy)carbonylamino]-3,3-dimethylbutanoyl}(2s,4r)-4-(7-methoxy-2-phenyl(4-quinolyloxy))pyrrolidin-2-yl)carbonylamino]-3-methylenecyclobutanecarboxylic acid

Structural Information

Molecular Formula
C38H46N4O8
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(CC(=C)C2)C(=O)O)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CC=CC=C5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C38H46N4O8/c1-22-19-38(20-22,34(45)46)41-32(43)29-17-25(21-42(29)33(44)31(36(2,3)4)40-35(47)50-37(5,6)7)49-30-18-27(23-12-10-9-11-13-23)39-28-16-24(48-8)14-15-26(28)30/h9-16,18,25,29,31H,1,17,19-21H2,2-8H3,(H,40,47)(H,41,43)(H,45,46)/t25-,29+,31-/m1/s1
InChIKey
KUOYRGGSCBNGRQ-JEVIFJNESA-N
Compound name
1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-3-methylidenecyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

686.33154 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.33882 268.8
[M+Na]+ 709.32076 263.6
[M-H]- 685.32426 275.6
[M+NH4]+ 704.36536 260.5
[M+K]+ 725.29470 267.9
[M+H-H2O]+ 669.32880 253.0
[M+HCOO]- 731.32974 272.8
[M+CH3COO]- 745.34539 280.3
[M+Na-2H]- 707.30621 262.6
[M]+ 686.33099 278.4
[M]- 686.33209 278.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.