CID 500657

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

Structural Information

Molecular Formula
C42H47N5O7
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=CC=C43)C5=CC=CC=C5)NC6=CC=C(C=C6)C(=O)OC(C)(C)C
InChI
InChI=1S/C42H47N5O7/c1-8-27-23-42(27,39(51)52)46-35(48)32-22-29(53-36-30-16-12-13-17-31(30)44-34(45-36)25-14-10-9-11-15-25)24-47(32)37(49)33(40(2,3)4)43-28-20-18-26(19-21-28)38(50)54-41(5,6)7/h8-21,27,29,32-33,43H,1,22-24H2,2-7H3,(H,46,48)(H,51,52)/t27-,29+,32-,33+,42?/m0/s1
InChIKey
FUFFTKGIRLPVSQ-PLIAYPHESA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]butanoyl]-4-(2-phenylquinazolin-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

733.34753 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 734.35481 260.9
[M+Na]+ 756.33675 259.9
[M-H]- 732.34025 270.4
[M+NH4]+ 751.38135 251.8
[M+K]+ 772.31069 257.4
[M+H-H2O]+ 716.34479 252.6
[M+HCOO]- 778.34573 266.7
[M+CH3COO]- 792.36138 286.3
[M+Na-2H]- 754.32220 258.3
[M]+ 733.34698 265.0
[M]- 733.34808 265.0
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.