CID 500794

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

Structural Information

Molecular Formula
C39H48N4O8
SMILES
CC1=CC(=CC=C1)C2=NC3=C(C=CC(=C3)OC)C(=C2)O[C@@H]4C[C@H](N(C4)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NC5(C[C@@H]5C=C)C(=O)O
InChI
InChI=1S/C39H48N4O8/c1-10-24-20-39(24,35(46)47)42-33(44)30-18-26(21-43(30)34(45)32(37(3,4)5)41-36(48)51-38(6,7)8)50-31-19-28(23-13-11-12-22(2)16-23)40-29-17-25(49-9)14-15-27(29)31/h10-17,19,24,26,30,32H,1,18,20-21H2,2-9H3,(H,41,48)(H,42,44)(H,46,47)/t24-,26+,30-,32+,39?/m0/s1
InChIKey
PBCNNMDZMVSHOB-NXAPKZNWSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[7-methoxy-2-(3-methylphenyl)quinolin-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

700.3472 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.35448 255.8
[M+Na]+ 723.33642 256.1
[M-H]- 699.33992 264.1
[M+NH4]+ 718.38102 250.4
[M+K]+ 739.31036 254.5
[M+H-H2O]+ 683.34446 249.8
[M+HCOO]- 745.34540 262.6
[M+CH3COO]- 759.36105 282.9
[M+Na-2H]- 721.32187 252.0
[M]+ 700.34665 263.3
[M]- 700.34775 263.3
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.