CID 500650

(2r)-1-[(1-{(2s)-2-[(tert-butoxy)carbonylamino]-2-cyclohexylacetyl}(2s,4r)-4-(2-phenyl(4-quinolyloxy))pyrrolidin-2-yl)carbonylamino]-2-vinylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C39H46N4O7
SMILES
CC(C)(C)OC(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@@H](C[C@H]2C(=O)NC3(C[C@@H]3C=C)C(=O)O)OC4=CC(=NC5=CC=CC=C54)C6=CC=CC=C6
InChI
InChI=1S/C39H46N4O7/c1-5-26-22-39(26,36(46)47)42-34(44)31-20-27(49-32-21-30(24-14-8-6-9-15-24)40-29-19-13-12-18-28(29)32)23-43(31)35(45)33(25-16-10-7-11-17-25)41-37(48)50-38(2,3)4/h5-6,8-9,12-15,18-19,21,25-27,31,33H,1,7,10-11,16-17,20,22-23H2,2-4H3,(H,41,48)(H,42,44)(H,46,47)/t26-,27+,31-,33-,39?/m0/s1
InChIKey
LNVHRAPHRVVODD-KQIHZTOOSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(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

682.3367 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.34398 246.9
[M+Na]+ 705.32592 244.2
[M-H]- 681.32942 256.2
[M+NH4]+ 700.37052 240.7
[M+K]+ 721.29986 241.6
[M+H-H2O]+ 665.33396 238.8
[M+HCOO]- 727.33490 252.5
[M+CH3COO]- 741.35055 276.3
[M+Na-2H]- 703.31137 241.6
[M]+ 682.33615 246.1
[M]- 682.33725 246.1
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.