CID 154699974

Ns00117690

Structural Information

Molecular Formula
C36H69NO11
SMILES
CC[C@@H]1[C@@]([C@@H]([C@@H](C[C@@H](C[C@@]([C@@H]([C@H]([C@H]([C@H](CO1)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)NC)O)(C)O)C)C)O)(C)O
InChI
InChI=1S/C36H69NO11/c1-13-26-36(10,42)30(39)20(3)14-19(2)16-34(8,41)32(48-33-28(38)25(37-11)15-22(5)45-33)23(6)29(21(4)18-44-26)47-27-17-35(9,43-12)31(40)24(7)46-27/h19-33,37-42H,13-18H2,1-12H3/t19-,20+,21-,22+,23-,24-,25-,26+,27-,28+,29-,30+,31-,32+,33-,34+,35+,36+/m0/s1
InChIKey
SXRMKZCUOASAPB-BEUWEJSBSA-N
Compound name
(2R,3S,4R,5R,7S,9R,10R,11S,12S,13S)-2-ethyl-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-3,4,9-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

691.48706 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.49434 261.5
[M+Na]+ 714.47628 266.1
[M-H]- 690.47978 256.2
[M+NH4]+ 709.52088 261.3
[M+K]+ 730.45022 249.6
[M+H-H2O]+ 674.48432 246.3
[M+HCOO]- 736.48526 262.8
[M+CH3COO]- 750.50091 277.2
[M+Na-2H]- 712.46173 288.9
[M]+ 691.48651 264.6
[M]- 691.48761 264.6
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

No patent data available for this compound.