CID 500703

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

Structural Information

Molecular Formula
C34H42N6O7S
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)C5=CSC(=N5)N)NC(=O)OC(C)(C)C
InChI
InChI=1S/C34H42N6O7S/c1-8-18-15-34(18,29(43)44)39-27(41)24-13-19(16-40(24)28(42)26(32(2,3)4)38-31(45)47-33(5,6)7)46-25-14-22(23-17-48-30(35)37-23)36-21-12-10-9-11-20(21)25/h8-12,14,17-19,24,26H,1,13,15-16H2,2-7H3,(H2,35,37)(H,38,45)(H,39,41)(H,43,44)/t18-,19+,24-,26+,34?/m0/s1
InChIKey
DGGBXIXMBCYXCQ-WSYMTKFNSA-N
Compound name
(2R)-1-[[(2S,4R)-4-[2-(2-amino-1,3-thiazol-4-yl)quinolin-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

678.28357 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.29085 244.4
[M+Na]+ 701.27279 245.4
[M-H]- 677.27629 252.2
[M+NH4]+ 696.31739 240.6
[M+K]+ 717.24673 242.6
[M+H-H2O]+ 661.28083 241.2
[M+HCOO]- 723.28177 250.0
[M+CH3COO]- 737.29742 275.4
[M+Na-2H]- 699.25824 239.4
[M]+ 678.28302 252.3
[M]- 678.28412 252.3
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.