CID 500679

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

Structural Information

Molecular Formula
C33H44N4O8
SMILES
CC([C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(C[C@@H]2C=C)C(=O)O)OC3=CC=NC4=CC=CC=C43)NC(=O)OC(C)(C)C)OC(C)(C)C
InChI
InChI=1S/C33H44N4O8/c1-9-20-17-33(20,29(40)41)36-27(38)24-16-21(43-25-14-15-34-23-13-11-10-12-22(23)25)18-37(24)28(39)26(19(2)44-31(3,4)5)35-30(42)45-32(6,7)8/h9-15,19-21,24,26H,1,16-18H2,2-8H3,(H,35,42)(H,36,38)(H,40,41)/t19?,20-,21+,24-,26-,33?/m0/s1
InChIKey
KKVACSRSUCBEHP-RAOVYUEWSA-N
Compound name
(2R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-quinolin-4-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.3159 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.32318 238.6
[M+Na]+ 647.30512 238.5
[M-H]- 623.30862 243.9
[M+NH4]+ 642.34972 236.2
[M+K]+ 663.27906 237.3
[M+H-H2O]+ 607.31316 233.9
[M+HCOO]- 669.31410 245.6
[M+CH3COO]- 683.32975 267.2
[M+Na-2H]- 645.29057 235.9
[M]+ 624.31535 245.2
[M]- 624.31645 245.2
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.