CID 133080821

2230613-03-1

Structural Information

Molecular Formula
C38H47NO11
SMILES
CC[C@@H](C1=CC(=C(C(=C1)OC)OC)OC)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCC3=CC(=C(C=C3)OC)OC)C4=CC=CC=C4OCC(=O)O
InChI
InChI=1S/C38H47NO11/c1-7-26(25-21-33(46-4)36(48-6)34(22-25)47-5)37(42)39-19-11-10-13-28(39)38(43)50-30(27-12-8-9-14-29(27)49-23-35(40)41)17-15-24-16-18-31(44-2)32(20-24)45-3/h8-9,12,14,16,18,20-22,26,28,30H,7,10-11,13,15,17,19,23H2,1-6H3,(H,40,41)/t26-,28-,30+/m0/s1
InChIKey
UYXSZUBFOQLRNQ-BTIIJPOSSA-N
Compound name
2-[2-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

693.31494 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 694.322216 261.3
[M+Na]+ 716.304158 258.2
[M-H]- 692.307664 268.6
[M+NH4]+ 711.348763 255.7
[M+K]+ 732.278098 260.0
[M+H-H2O]+ 676.312200 247.2
[M+HCOO]- 738.313141 269.4
[M+CH3COO]- 752.328791 277.9
[M+Na-2H]- 714.289606 250.9
[M]+ 693.31439142 269.8
[M]- 693.31548858 269.8
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

patents stripe