CID 500707

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

Structural Information

Molecular Formula
C36H50N6O7
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)N5CCN(CC5)C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C36H50N6O7/c1-9-22-20-36(22,32(45)46)39-30(43)26-18-23(21-42(26)31(44)29(34(2,3)4)38-33(47)49-35(5,6)7)48-27-19-28(41-16-14-40(8)15-17-41)37-25-13-11-10-12-24(25)27/h9-13,19,22-23,26,29H,1,14-18,20-21H2,2-8H3,(H,38,47)(H,39,43)(H,45,46)/t22-,23+,26-,29+,36?/m0/s1
InChIKey
NHEKMXHNMMJMMY-GJGGEEINSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[2-(4-methylpiperazin-1-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

678.3741 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.38138 255.5
[M+Na]+ 701.36332 254.3
[M-H]- 677.36682 260.6
[M+NH4]+ 696.40792 248.2
[M+K]+ 717.33726 251.4
[M+H-H2O]+ 661.37136 249.1
[M+HCOO]- 723.37230 256.9
[M+CH3COO]- 737.38795 277.7
[M+Na-2H]- 699.34877 250.7
[M]+ 678.37355 257.3
[M]- 678.37465 257.3
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.