CID 500721

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

Structural Information

Molecular Formula
C40H49N5O8
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)N5CCC6=CC=CC=C65)NC(=O)OC(C)(C)C
InChI
InChI=1S/C40H49N5O8/c1-9-24-21-40(24,36(48)49)43-34(46)30-19-26(22-45(30)35(47)33(38(2,3)4)42-37(50)53-39(5,6)7)52-31-20-32(41-28-18-25(51-8)14-15-27(28)31)44-17-16-23-12-10-11-13-29(23)44/h9-15,18,20,24,26,30,33H,1,16-17,19,21-22H2,2-8H3,(H,42,50)(H,43,46)(H,48,49)/t24-,26+,30-,33+,40?/m0/s1
InChIKey
YOZDJBKQXJWWPI-ZSKWBSSVSA-N
Compound name
(2R)-1-[[(2S,4R)-4-[2-(2,3-dihydroindol-1-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

727.3581 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.36538 260.0
[M+Na]+ 750.34732 259.2
[M-H]- 726.35082 268.0
[M+NH4]+ 745.39192 254.5
[M+K]+ 766.32126 257.2
[M+H-H2O]+ 710.35536 255.5
[M+HCOO]- 772.35630 263.9
[M+CH3COO]- 786.37195 285.6
[M+Na-2H]- 748.33277 250.0
[M]+ 727.35755 266.3
[M]- 727.35865 266.3
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.