CID 500718

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

Structural Information

Molecular Formula
C36H46N6O8
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=CN(N=C5)C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C36H46N6O8/c1-10-21-16-36(21,32(45)46)40-30(43)27-14-23(19-42(27)31(44)29(34(2,3)4)39-33(47)50-35(5,6)7)49-28-15-25(20-17-37-41(8)18-20)38-26-13-22(48-9)11-12-24(26)28/h10-13,15,17-18,21,23,27,29H,1,14,16,19H2,2-9H3,(H,39,47)(H,40,43)(H,45,46)/t21-,23+,27-,29+,36?/m0/s1
InChIKey
WLCKBZLATQQCBK-STIHSOKBSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[7-methoxy-2-(1-methylpyrazol-4-yl)quinolin-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

690.3377 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.34498 255.6
[M+Na]+ 713.32692 257.5
[M-H]- 689.33042 263.6
[M+NH4]+ 708.37152 250.2
[M+K]+ 729.30086 254.9
[M+H-H2O]+ 673.33496 250.9
[M+HCOO]- 735.33590 263.1
[M+CH3COO]- 749.35155 278.5
[M+Na-2H]- 711.31237 236.4
[M]+ 690.33715 264.9
[M]- 690.33825 264.9
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.