CID 5272106

Chembl369239

Structural Information

Molecular Formula
C34H42F3N5O7
SMILES
CC(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(CC2)C(=O)O)OC3=C4C=CC(=CC4=NC=C3)C(F)(F)F)NC(=O)[C@H](C5CCCCC5)NC(=O)C
InChI
InChI=1S/C34H42F3N5O7/c1-18(2)27(40-30(45)28(39-19(3)43)20-7-5-4-6-8-20)31(46)42-17-22(16-25(42)29(44)41-33(12-13-33)32(47)48)49-26-11-14-38-24-15-21(34(35,36)37)9-10-23(24)26/h9-11,14-15,18,20,22,25,27-28H,4-8,12-13,16-17H2,1-3H3,(H,39,43)(H,40,45)(H,41,44)(H,47,48)/t22-,25+,27+,28+/m1/s1
InChIKey
JWEXEIZLAFDSLJ-VUFXOVIRSA-N
Compound name
1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-[7-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

689.30365 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.31093 235.0
[M+Na]+ 712.29287 231.6
[M-H]- 688.29637 238.0
[M+NH4]+ 707.33747 228.7
[M+K]+ 728.26681 230.0
[M+H-H2O]+ 672.30091 227.4
[M+HCOO]- 734.30185 236.9
[M+CH3COO]- 748.31750 279.8
[M+Na-2H]- 710.27832 228.4
[M]+ 689.30310 230.7
[M]- 689.30420 230.7
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.