CID 139597647

Ns00000783

Structural Information

Molecular Formula
C37H67NO14
SMILES
CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)CO)OC3C(C(CC(O3)C)NC)O)(C)OC)C)C)O)(C)O
InChI
InChI=1S/C37H67NO14/c1-13-25-37(9,45)30(42)20(4)27(40)18(2)15-36(8,47-12)32(52-34-28(41)24(38-10)14-19(3)48-34)23(17-39)29(21(5)33(44)50-25)51-26-16-35(7,46-11)31(43)22(6)49-26/h18-26,28-32,34,38-39,41-43,45H,13-17H2,1-12H3
InChIKey
WISKJJLDFBWKCH-UHFFFAOYSA-N
Compound name
14-ethyl-12,13-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-5-(hydroxymethyl)-6-[3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-7-methoxy-3,7,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

749.4562 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.463476 262.9
[M+Na]+ 772.445418 266.9
[M-H]- 748.448924 258.2
[M+NH4]+ 767.490023 262.6
[M+K]+ 788.419358 249.6
[M+H-H2O]+ 732.453460 249.0
[M+HCOO]- 794.454401 264.1
[M+CH3COO]- 808.470051 289.9
[M+Na-2H]- 770.430866 290.8
[M]+ 749.45565142 264.7
[M]- 749.45674858 264.7
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.