CID 511035

Refchem:749932

Structural Information

Molecular Formula
C33H43NO12
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)COC(=O)C)OC(=O)C)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OC
InChI
InChI=1S/C33H43NO12/c1-19-27(39-5)30(41-16-23-12-8-6-9-13-23)31(42-17-24-14-10-7-11-15-24)33(43-19)46-29-26(34-20(2)35)32(38)45-25(18-40-21(3)36)28(29)44-22(4)37/h6-15,19,25-33,38H,16-18H2,1-5H3,(H,34,35)/t19-,25+,26+,27-,28+,29-,30+,31+,32?,33-/m0/s1
InChIKey
FSNFGAWGHURCRS-QJHDIMOESA-N
Compound name
[(2R,3S,4S,5R)-5-acetamido-3-acetyloxy-6-hydroxy-4-[(2S,3R,4R,5S,6S)-5-methoxy-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

645.2785 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.28578 251.5
[M+Na]+ 668.26772 249.2
[M-H]- 644.27122 261.8
[M+NH4]+ 663.31232 246.9
[M+K]+ 684.24166 253.7
[M+H-H2O]+ 628.27576 238.7
[M+HCOO]- 690.27670 260.0
[M+CH3COO]- 704.29235 272.1
[M+Na-2H]- 666.25317 244.1
[M]+ 645.27795 258.0
[M]- 645.27905 258.0
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

No patent data available for this compound.