CID 500732

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

Structural Information

Molecular Formula
C37H45N5O8
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=N5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C37H45N5O8/c1-9-21-19-37(21,33(45)46)41-31(43)28-17-23(20-42(28)32(44)30(35(2,3)4)40-34(47)50-36(5,6)7)49-29-18-27(25-12-10-11-15-38-25)39-26-16-22(48-8)13-14-24(26)29/h9-16,18,21,23,28,30H,1,17,19-20H2,2-8H3,(H,40,47)(H,41,43)(H,45,46)/t21-,23+,28-,30+,37?/m0/s1
InChIKey
MTKMTNBSNJSNHT-NGHGYRCLSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methoxy-2-pyridin-2-ylquinolin-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

687.32684 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.33412 254.7
[M+Na]+ 710.31606 255.0
[M-H]- 686.31956 262.0
[M+NH4]+ 705.36066 248.2
[M+K]+ 726.29000 253.0
[M+H-H2O]+ 670.32410 248.1
[M+HCOO]- 732.32504 261.0
[M+CH3COO]- 746.34069 278.6
[M+Na-2H]- 708.30151 252.2
[M]+ 687.32629 261.4
[M]- 687.32739 261.4
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.