CID 500728

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

Structural Information

Molecular Formula
C36H45N5O8S
SMILES
CC1=NC(=CS1)C2=NC3=C(C=CC(=C3)OC)C(=C2)O[C@@H]4C[C@H](N(C4)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NC5(C[C@@H]5C=C)C(=O)O
InChI
InChI=1S/C36H45N5O8S/c1-10-20-16-36(20,32(44)45)40-30(42)27-14-22(17-41(27)31(43)29(34(3,4)5)39-33(46)49-35(6,7)8)48-28-15-25(26-18-50-19(2)37-26)38-24-13-21(47-9)11-12-23(24)28/h10-13,15,18,20,22,27,29H,1,14,16-17H2,2-9H3,(H,39,46)(H,40,42)(H,44,45)/t20-,22+,27-,29+,36?/m0/s1
InChIKey
MMBUBSVTBAVWTP-NLYMHNMOSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[7-methoxy-2-(2-methyl-1,3-thiazol-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

707.2989 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 708.30618 253.6
[M+Na]+ 730.28812 254.8
[M-H]- 706.29162 261.7
[M+NH4]+ 725.33272 249.2
[M+K]+ 746.26206 252.6
[M+H-H2O]+ 690.29616 250.4
[M+HCOO]- 752.29710 258.0
[M+CH3COO]- 766.31275 278.9
[M+Na-2H]- 728.27357 250.6
[M]+ 707.29835 265.1
[M]- 707.29945 265.1
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.