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 278.9
[M+Na]+ 822.42462 282.4
[M-H]- 798.42812 276.8
[M+NH4]+ 817.46922 279.2
[M+K]+ 838.39856 265.6
[M+H-H2O]+ 782.43266 263.4
[M+HCOO]- 844.43360 280.3
[M+CH3COO]- 858.44925 304.4
[M+Na-2H]- 820.41007 306.4
[M]+ 799.43485 286.0
[M]- 799.43595 286.0
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.