CID 500634

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

Structural Information

Molecular Formula
C36H44N4O8
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(CC2)C(=O)O)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CC=CC=C5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C36H44N4O8/c1-34(2,3)29(38-33(45)48-35(4,5)6)31(42)40-20-23(18-27(40)30(41)39-36(15-16-36)32(43)44)47-28-19-25(21-11-9-8-10-12-21)37-26-17-22(46-7)13-14-24(26)28/h8-14,17,19,23,27,29H,15-16,18,20H2,1-7H3,(H,38,45)(H,39,41)(H,43,44)/t23-,27+,29-/m1/s1
InChIKey
RKCUDTCCQJZMAS-FNHKZSGOSA-N
Compound name
1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-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

1
References

3
Patents

660.3159 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.32318 245.1
[M+Na]+ 683.30512 245.0
[M-H]- 659.30862 253.3
[M+NH4]+ 678.34972 240.8
[M+K]+ 699.27906 244.2
[M+H-H2O]+ 643.31316 238.8
[M+HCOO]- 705.31410 252.9
[M+CH3COO]- 719.32975 272.9
[M+Na-2H]- 681.29057 243.5
[M]+ 660.31535 251.4
[M]- 660.31645 251.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe