CID 500729

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

Structural Information

Molecular Formula
C34H47N5O8
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)N(C)C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C34H47N5O8/c1-11-19-17-34(19,30(42)43)37-28(40)24-15-21(18-39(24)29(41)27(32(2,3)4)36-31(44)47-33(5,6)7)46-25-16-26(38(8)9)35-23-14-20(45-10)12-13-22(23)25/h11-14,16,19,21,24,27H,1,15,17-18H2,2-10H3,(H,36,44)(H,37,40)(H,42,43)/t19-,21+,24-,27+,34?/m0/s1
InChIKey
NHNPIAZWQZSYEK-YACONBFDSA-N
Compound name
(2R)-1-[[(2S,4R)-4-[2-(dimethylamino)-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

653.34247 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.34975 245.0
[M+Na]+ 676.33169 245.4
[M-H]- 652.33519 251.9
[M+NH4]+ 671.37629 242.2
[M+K]+ 692.30563 245.0
[M+H-H2O]+ 636.33973 240.6
[M+HCOO]- 698.34067 253.9
[M+CH3COO]- 712.35632 279.5
[M+Na-2H]- 674.31714 242.2
[M]+ 653.34192 253.8
[M]- 653.34302 253.8
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.