CID 500720

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

Structural Information

Molecular Formula
C34H46N4O9
SMILES
CCOC1=NC2=C(C=CC(=C2)OC)C(=C1)O[C@@H]3C[C@H](N(C3)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NC4(C[C@@H]4C=C)C(=O)O
InChI
InChI=1S/C34H46N4O9/c1-10-19-17-34(19,30(41)42)37-28(39)24-15-21(18-38(24)29(40)27(32(3,4)5)36-31(43)47-33(6,7)8)46-25-16-26(45-11-2)35-23-14-20(44-9)12-13-22(23)25/h10,12-14,16,19,21,24,27H,1,11,15,17-18H2,2-9H3,(H,36,43)(H,37,39)(H,41,42)/t19-,21+,24-,27+,34?/m0/s1
InChIKey
PBPODURCXOXTRV-YACONBFDSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(2-ethoxy-7-methoxyquinolin-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

654.3265 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.33378 246.7
[M+Na]+ 677.31572 247.4
[M-H]- 653.31922 252.2
[M+NH4]+ 672.36032 243.4
[M+K]+ 693.28966 246.3
[M+H-H2O]+ 637.32376 242.0
[M+HCOO]- 699.32470 254.0
[M+CH3COO]- 713.34035 273.9
[M+Na-2H]- 675.30117 243.7
[M]+ 654.32595 256.2
[M]- 654.32705 256.2
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.