CID 500830

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

Structural Information

Molecular Formula
C38H44N4O8
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(C[C@@H]2C=C)C(=O)O)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CC=CC=C5)NC(=O)OC6CCC6
InChI
InChI=1S/C38H44N4O8/c1-6-23-20-38(23,35(45)46)41-33(43)30-18-26(21-42(30)34(44)32(37(2,3)4)40-36(47)50-24-13-10-14-24)49-31-19-28(22-11-8-7-9-12-22)39-29-17-25(48-5)15-16-27(29)31/h6-9,11-12,15-17,19,23-24,26,30,32H,1,10,13-14,18,20-21H2,2-5H3,(H,40,47)(H,41,43)(H,45,46)/t23-,26+,30-,32+,38?/m0/s1
InChIKey
GWKXQVOPBODZOQ-AGAPSYDSSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-2-(cyclobutyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

684.3159 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.32318 257.6
[M+Na]+ 707.30512 254.0
[M-H]- 683.30862 266.7
[M+NH4]+ 702.34972 245.5
[M+K]+ 723.27906 255.6
[M+H-H2O]+ 667.31316 243.7
[M+HCOO]- 729.31410 263.7
[M+CH3COO]- 743.32975 278.1
[M+Na-2H]- 705.29057 250.5
[M]+ 684.31535 268.8
[M]- 684.31645 268.8
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.