CID 500675

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

Structural Information

Molecular Formula
C39H48N4O8
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(CCC2C=C)C(=O)O)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CC=CC=C5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C39H48N4O8/c1-9-24-17-18-39(24,35(46)47)42-33(44)30-20-26(22-43(30)34(45)32(37(2,3)4)41-36(48)51-38(5,6)7)50-31-21-28(23-13-11-10-12-14-23)40-29-19-25(49-8)15-16-27(29)31/h9-16,19,21,24,26,30,32H,1,17-18,20,22H2,2-8H3,(H,41,48)(H,42,44)(H,46,47)/t24?,26-,30+,32-,39?/m1/s1
InChIKey
ZBJVHWBOKCHIKV-XNISKSKISA-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]-2-ethenylcyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

700.3472 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.35448 272.8
[M+Na]+ 723.33642 267.1
[M-H]- 699.33992 279.4
[M+NH4]+ 718.38102 263.9
[M+K]+ 739.31036 271.4
[M+H-H2O]+ 683.34446 256.9
[M+HCOO]- 745.34540 276.4
[M+CH3COO]- 759.36105 282.9
[M+Na-2H]- 721.32187 266.2
[M]+ 700.34665 282.6
[M]- 700.34775 282.6
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.