CID 500662

(2r)-1-({1-[(2s)-2-({4-[(tert-butyl)oxycarbonyl]phenyl}amino)-3,3-dimethylbutanoyl](2s,4r)-4-(2-imidazolyl-6,7-dimethoxyquinazolin-4-yloxy)pyrrolidin-2-yl}carbonylamino)-2-vinylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C41H49N7O9
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=NC(=NC4=CC(=C(C=C43)OC)OC)N5C=CN=C5)NC6=CC=C(C=C6)C(=O)OC(C)(C)C
InChI
InChI=1S/C41H49N7O9/c1-10-24-20-41(24,37(52)53)46-33(49)29-17-26(56-34-27-18-30(54-8)31(55-9)19-28(27)44-38(45-34)47-16-15-42-22-47)21-48(29)35(50)32(39(2,3)4)43-25-13-11-23(12-14-25)36(51)57-40(5,6)7/h10-16,18-19,22,24,26,29,32,43H,1,17,20-21H2,2-9H3,(H,46,49)(H,52,53)/t24-,26+,29-,32+,41?/m0/s1
InChIKey
JEDFKJXWOQSTSI-OYOXMCJISA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]butanoyl]-4-(2-imidazol-1-yl-6,7-dimethoxyquinazolin-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

783.3592 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 784.36648 237.0
[M+Na]+ 806.34842 247.5
[M-H]- 782.35192 235.9
[M+NH4]+ 801.39302 240.1
[M+K]+ 822.32236 232.6
[M+H-H2O]+ 766.35646 213.9
[M+HCOO]- 828.35740 241.7
[M+CH3COO]- 842.37305 293.5
[M+Na-2H]- 804.33387 245.9
[M]+ 783.35865 262.0
[M]- 783.35975 262.0
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.