CID 126714060

Leo 134310

Structural Information

Molecular Formula
C34H40N2O8
SMILES
C[C@@H]([C@@H](C1=CC=C(C=C1)C2CC2)OC3=CC=C(C=C3)C(=O)O[C@H]4CCCN(C4)C(=O)[C@@H]5CC(=O)OC5)NC(=O)[C@H]6CCCO6
InChI
InChI=1S/C34H40N2O8/c1-21(35-32(38)29-5-3-17-41-29)31(24-10-8-23(9-11-24)22-6-7-22)43-27-14-12-25(13-15-27)34(40)44-28-4-2-16-36(19-28)33(39)26-18-30(37)42-20-26/h8-15,21-22,26,28-29,31H,2-7,16-20H2,1H3,(H,35,38)/t21-,26+,28-,29+,31-/m0/s1
InChIKey
NADMBBGHEQYUMJ-WDXNIXBWSA-N
Compound name
[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[[(2R)-oxolane-2-carbonyl]amino]propoxy]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

18
Patents

604.27844 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.28572 238.0
[M+Na]+ 627.26766 245.7
[M+NH4]+ 622.31226 241.6
[M+K]+ 643.24160 247.6
[M-H]- 603.27116 253.3
[M+Na-2H]- 625.25311 243.4
[M]+ 604.27789 244.0
[M]- 604.27899 244.0
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