CID 5278212

1-[[1-[(2s)-2-[[(2s)-2-acetamido-2-cyclohexyl-acetyl]amino]-3-methyl-butanoyl]-4-[(7-chloro-4-quinolyl)oxy]pyrrolidine-2-carbonyl]amino]cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C33H42ClN5O7
SMILES
CC(C)[C@@H](C(=O)N1CC(CC1C(=O)NC2(CC2)C(=O)O)OC3=C4C=CC(=CC4=NC=C3)Cl)NC(=O)[C@H](C5CCCCC5)NC(=O)C
InChI
InChI=1S/C33H42ClN5O7/c1-18(2)27(37-30(42)28(36-19(3)40)20-7-5-4-6-8-20)31(43)39-17-22(16-25(39)29(41)38-33(12-13-33)32(44)45)46-26-11-14-35-24-15-21(34)9-10-23(24)26/h9-11,14-15,18,20,22,25,27-28H,4-8,12-13,16-17H2,1-3H3,(H,36,40)(H,37,42)(H,38,41)(H,44,45)/t22?,25?,27-,28-/m0/s1
InChIKey
WYEPLPIZMCETQB-PIFZWMCISA-N
Compound name
1-[[1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(7-chloroquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

655.2773 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.28458 232.3
[M+Na]+ 678.26652 229.5
[M-H]- 654.27002 239.3
[M+NH4]+ 673.31112 228.3
[M+K]+ 694.24046 227.5
[M+H-H2O]+ 638.27456 227.1
[M+HCOO]- 700.27550 235.1
[M+CH3COO]- 714.29115 273.5
[M+Na-2H]- 676.25197 225.3
[M]+ 655.27675 233.6
[M]- 655.27785 233.6
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

No patent data available for this compound.