CID 500798

(2r)-1-({1-[(2s)-2-(2h-benzo[d]1,3-dioxolan-5-ylamino)-3-methylbutanoyl](2s,4r)-4-(7-methoxy-2-phenyl(4-quinolyloxy))pyrrolidin-2-yl}carbonylamino)-2-vinylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C39H40N4O8
SMILES
CC(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)C5=CC=CC=C5)NC6=CC7=C(C=C6)OCO7
InChI
InChI=1S/C39H40N4O8/c1-5-24-19-39(24,38(46)47)42-36(44)31-17-27(20-43(31)37(45)35(22(2)3)40-25-11-14-32-34(15-25)50-21-49-32)51-33-18-29(23-9-7-6-8-10-23)41-30-16-26(48-4)12-13-28(30)33/h5-16,18,22,24,27,31,35,40H,1,17,19-21H2,2-4H3,(H,42,44)(H,46,47)/t24-,27+,31-,35-,39?/m0/s1
InChIKey
ISJVYSJVRDVDMW-BFEPWMQGSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-2-(1,3-benzodioxol-5-ylamino)-3-methylbutanoyl]-4-(7-methoxy-2-phenylquinolin-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

692.2846 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.29188 246.1
[M+Na]+ 715.27382 246.9
[M-H]- 691.27732 259.5
[M+NH4]+ 710.31842 239.9
[M+K]+ 731.24776 246.4
[M+H-H2O]+ 675.28186 239.0
[M+HCOO]- 737.28280 253.6
[M+CH3COO]- 751.29845 248.9
[M+Na-2H]- 713.25927 240.0
[M]+ 692.28405 252.2
[M]- 692.28515 252.2
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.