CID 3077885

136060-11-2

Structural Information

Molecular Formula
C36H51NO11
SMILES
C[C@H]1CC[C@H]2[C@@](C3([C@H](CC4([C@@H]5CCC6[C@]7(C5(CC4([C@@H]3CN2C1)O)O[C@@]6([C@H](CC7)OC(=O)C8=CC(=CC(=C8)OC)OC)O)C)O)O)O)(C)O
InChI
InChI=1S/C36H51NO11/c1-19-6-9-26-31(3,40)35(43)25(17-37(26)16-19)33(42)18-34-24(32(33,41)15-27(35)38)8-7-23-30(34,2)11-10-28(36(23,44)48-34)47-29(39)20-12-21(45-4)14-22(13-20)46-5/h12-14,19,23-28,38,40-44H,6-11,15-18H2,1-5H3/t19-,23?,24-,25-,26-,27-,28-,30-,31+,32?,33?,34?,35?,36-/m0/s1
InChIKey
MODKRPNNWKWXQU-VLNWUIJBSA-N
Compound name
[(2S,6S,9S,10R,12S,15S,19S,22S,23S)-1,10,11,12,14,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] 3,5-dimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

673.3462 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.353476 272.6
[M+Na]+ 696.335418 276.0
[M-H]- 672.338924 268.8
[M+NH4]+ 691.380023 272.9
[M+K]+ 712.309358 270.6
[M+H-H2O]+ 656.343460 261.0
[M+HCOO]- 718.344401 274.1
[M+CH3COO]- 732.360051 277.2
[M+Na-2H]- 694.320866 280.6
[M]+ 673.34565142 275.2
[M]- 673.34674858 275.2
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.