CID 500785

(2r)-1-[[(2s,4r)-1-[(2s)-2-[(2-amino-1,1-dimethyl-2-oxo-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
C38H46N6O8
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)C(=O)N
InChI
InChI=1S/C38H46N6O8/c1-8-22-19-38(22,34(48)49)42-31(45)28-17-24(20-44(28)32(46)30(36(2,3)4)41-35(50)43-37(5,6)33(39)47)52-29-18-26(21-12-10-9-11-13-21)40-27-16-23(51-7)14-15-25(27)29/h8-16,18,22,24,28,30H,1,17,19-20H2,2-7H3,(H2,39,47)(H,42,45)(H,48,49)(H2,41,43,50)/t22-,24+,28-,30+,38?/m0/s1
InChIKey
BOIBURVZKXXOSG-ZPEABVIVSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-2-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-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

714.3377 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.34498 234.9
[M+Na]+ 737.32692 243.4
[M-H]- 713.33042 236.3
[M+NH4]+ 732.37152 238.8
[M+K]+ 753.30086 232.6
[M+H-H2O]+ 697.33496 212.4
[M+HCOO]- 759.33590 240.4
[M+CH3COO]- 773.35155 290.0
[M+Na-2H]- 735.31237 258.4
[M]+ 714.33715 264.0
[M]- 714.33825 264.0
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.