CID 11828815

114869-97-5

Structural Information

Molecular Formula
C40H47NO15
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC)NC(=O)OCC2=CC=CC=C2)OCC3=CC=CC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C(=O)OC)O)OCC5=CC=CC=C5)OC(=O)C
InChI
InChI=1S/C40H47NO15/c1-24(42)49-23-29-32(55-39-36(53-25(2)43)34(31(44)35(56-39)37(45)47-3)51-21-27-16-10-6-11-17-27)33(50-20-26-14-8-5-9-15-26)30(38(48-4)54-29)41-40(46)52-22-28-18-12-7-13-19-28/h5-19,29-36,38-39,44H,20-23H2,1-4H3,(H,41,46)/t29-,30-,31+,32-,33-,34+,35-,36-,38+,39-/m1/s1
InChIKey
BGUKEPYIGDENDQ-XTGDPAKNSA-N
Compound name
methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

781.29456 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 782.30184 281.9
[M+Na]+ 804.28378 284.7
[M-H]- 780.28728 281.9
[M+NH4]+ 799.32838 283.5
[M+K]+ 820.25772 274.7
[M+H-H2O]+ 764.29182 265.9
[M+HCOO]- 826.29276 284.4
[M+CH3COO]- 840.30841 293.5
[M+Na-2H]- 802.26923 305.4
[M]+ 781.29401 300.6
[M]- 781.29511 300.6
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

patents stripe