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
2
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]+ 692.494336 261.5
[M+Na]+ 714.476278 266.1
[M-H]- 690.479784 256.2
[M+NH4]+ 709.520883 261.3
[M+K]+ 730.450218 249.6
[M+H-H2O]+ 674.484320 246.3
[M+HCOO]- 736.485261 262.8
[M+CH3COO]- 750.500911 277.2
[M+Na-2H]- 712.461726 288.9
[M]+ 691.48651142 264.6
[M]- 691.48760858 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.