CID 500787

(2r)-1-[[(2s,4r)-1-[(2s)-2-[(2-hydroxy-1,1-dimethyl-ethyl)carbamoylamino]-3,3-dimethyl-butanoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C38H47N5O8
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)C5=CC=CC=C5)NC(=O)NC(C)(C)CO
InChI
InChI=1S/C38H47N5O8/c1-8-23-19-38(23,34(47)48)41-32(45)29-17-25(20-43(29)33(46)31(36(2,3)4)40-35(49)42-37(5,6)21-44)51-30-18-27(22-12-10-9-11-13-22)39-28-16-24(50-7)14-15-26(28)30/h8-16,18,23,25,29,31,44H,1,17,19-21H2,2-7H3,(H,41,45)(H,47,48)(H2,40,42,49)/t23-,25+,29-,31+,38?/m0/s1
InChIKey
BIPIUQYFOVWTMB-DQORFIDHSA-N
Compound name
(2R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[(1-hydroxy-2-methylpropan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

701.34247 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.34975 250.1
[M+Na]+ 724.33169 248.7
[M-H]- 700.33519 257.0
[M+NH4]+ 719.37629 243.4
[M+K]+ 740.30563 247.1
[M+H-H2O]+ 684.33973 244.5
[M+HCOO]- 746.34067 257.1
[M+CH3COO]- 760.35632 283.2
[M+Na-2H]- 722.31714 253.4
[M]+ 701.34192 258.1
[M]- 701.34302 258.1
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.