CID 500710

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

Structural Information

Molecular Formula
C32H42N4O8
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=CC=CC=C43)OC)NC(=O)OC(C)(C)C
InChI
InChI=1S/C32H42N4O8/c1-9-18-16-32(18,28(39)40)35-26(37)22-14-19(43-23-15-24(42-8)33-21-13-11-10-12-20(21)23)17-36(22)27(38)25(30(2,3)4)34-29(41)44-31(5,6)7/h9-13,15,18-19,22,25H,1,14,16-17H2,2-8H3,(H,34,41)(H,35,37)(H,39,40)/t18-,19+,22-,25+,32?/m0/s1
InChIKey
BZZHFNPPYQDYJN-DRGUVBSFSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(2-methoxyquinolin-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

610.3003 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.30758 237.4
[M+Na]+ 633.28952 238.7
[M-H]- 609.29302 243.1
[M+NH4]+ 628.33412 235.8
[M+K]+ 649.26346 237.0
[M+H-H2O]+ 593.29756 232.6
[M+HCOO]- 655.29850 245.4
[M+CH3COO]- 669.31415 265.2
[M+Na-2H]- 631.27497 235.2
[M]+ 610.29975 244.6
[M]- 610.30085 244.6
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.