CID 154699683

Ns00117428

Structural Information

Molecular Formula
C40H65NO15
SMILES
C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](C[C@@]3(CO3)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]2C)O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)OC(=O)C)OC)C)C)C)OC(=O)C)C)C)OC(=O)C)NC
InChI
InChI=1S/C40H65NO15/c1-18-16-40(17-48-40)37(45)22(5)33(52-26(9)42)20(3)24(7)51-38(46)23(6)34(55-31-15-30(47-13)35(25(8)50-31)53-27(10)43)21(4)32(18)56-39-36(54-28(11)44)29(41-12)14-19(2)49-39/h18-25,29-36,39,41H,14-17H2,1-13H3/t18-,19+,20-,21+,22+,23+,24+,25-,29-,30-,31-,32-,33-,34-,35-,36+,39-,40+/m0/s1
InChIKey
INQNSBMQHRJSME-NNLACWEBSA-N
Compound name
[(3R,5S,6S,7R,8S,9R,12R,13S,14S,15R)-8-[(2R,4S,5S,6S)-5-acetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-acetyloxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

799.4354 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 800.44268 284.3
[M+Na]+ 822.42462 282.7
[M+NH4]+ 817.46922 283.2
[M+K]+ 838.39856 287.0
[M-H]- 798.42812 277.2
[M+Na-2H]- 820.41007 302.4
[M]+ 799.43485 281.8
[M]- 799.43595 281.8
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.