CID 500709

(2r)-1-[(1-{(2s)-2-[(tert-butoxy)carbonylamino]-3,3-dimethylbutanoyl}(2s,4r)-4-(2-ethoxy(4-quinolyloxy))pyrrolidin-2-yl)carbonylamino]-2-vinylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C33H44N4O8
SMILES
CCOC1=NC2=CC=CC=C2C(=C1)O[C@@H]3C[C@H](N(C3)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NC4(C[C@@H]4C=C)C(=O)O
InChI
InChI=1S/C33H44N4O8/c1-9-19-17-33(19,29(40)41)36-27(38)23-15-20(44-24-16-25(43-10-2)34-22-14-12-11-13-21(22)24)18-37(23)28(39)26(31(3,4)5)35-30(42)45-32(6,7)8/h9,11-14,16,19-20,23,26H,1,10,15,17-18H2,2-8H3,(H,35,42)(H,36,38)(H,40,41)/t19-,20+,23-,26+,33?/m0/s1
InChIKey
WJGYREMKOTVROB-HUUOEHCUSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(2-ethoxyquinolin-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

624.3159 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.32318 241.1
[M+Na]+ 647.30512 242.0
[M-H]- 623.30862 246.6
[M+NH4]+ 642.34972 238.9
[M+K]+ 663.27906 240.1
[M+H-H2O]+ 607.31316 236.2
[M+HCOO]- 669.31410 248.8
[M+CH3COO]- 683.32975 267.8
[M+Na-2H]- 645.29057 238.5
[M]+ 624.31535 248.6
[M]- 624.31645 248.6
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.