CID 500705

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

Structural Information

Molecular Formula
C34H47N5O7
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)CN(C)C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C34H47N5O7/c1-10-20-17-34(20,30(42)43)37-28(40)25-16-22(45-26-15-21(18-38(8)9)35-24-14-12-11-13-23(24)26)19-39(25)29(41)27(32(2,3)4)36-31(44)46-33(5,6)7/h10-15,20,22,25,27H,1,16-19H2,2-9H3,(H,36,44)(H,37,40)(H,42,43)/t20-,22+,25-,27+,34?/m0/s1
InChIKey
KUFILAUVNOAUGN-UWBBHWKQSA-N
Compound name
(2R)-1-[[(2S,4R)-4-[2-[(dimethylamino)methyl]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

637.34753 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.35481 242.9
[M+Na]+ 660.33675 243.0
[M-H]- 636.34025 249.5
[M+NH4]+ 655.38135 240.7
[M+K]+ 676.31069 241.7
[M+H-H2O]+ 620.34479 238.1
[M+HCOO]- 682.34573 251.8
[M+CH3COO]- 696.36138 276.1
[M+Na-2H]- 658.32220 240.1
[M]+ 637.34698 249.9
[M]- 637.34808 249.9
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.