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

13
Patents

693.31494 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 694.32222 261.3
[M+Na]+ 716.30416 258.2
[M-H]- 692.30766 268.6
[M+NH4]+ 711.34876 255.7
[M+K]+ 732.27810 260.0
[M+H-H2O]+ 676.31220 247.2
[M+HCOO]- 738.31314 269.4
[M+CH3COO]- 752.32879 277.9
[M+Na-2H]- 714.28961 250.9
[M]+ 693.31439 269.8
[M]- 693.31549 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