CID 172943904

1460313-73-8

Structural Information

Molecular Formula
C41H76N2O16
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)[N+](C)(C)[O-])O)(C)O)C)C)O)(C)O
InChI
InChI=1S/C41H76N2O16/c1-15-29-41(10,49)34(45)24(4)31(42-54-21-53-17-16-51-13)22(2)19-39(8,48)36(59-38-32(44)28(43(11,12)50)18-23(3)55-38)25(5)33(26(6)37(47)57-29)58-30-20-40(9,52-14)35(46)27(7)56-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1
InChIKey
SCYKOBBQGNKCKM-XMRMVWPWSA-N
Compound name
(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-N,N,6-trimethyloxan-4-amine oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

852.5195 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.526776 274.6
[M+Na]+ 875.508718 279.3
[M-H]- 851.512224 272.8
[M+NH4]+ 870.553323 276.1
[M+K]+ 891.482658 261.7
[M+H-H2O]+ 835.516760 262.3
[M+HCOO]- 897.517701 277.3
[M+CH3COO]- 911.533351 300.1
[M+Na-2H]- 873.494166 311.7
[M]+ 852.51895142 288.9
[M]- 852.52004858 288.9
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

No patent data available for this compound.