CID 3077885

3-(3,5-dimethoxybenzoyl)veracevine

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]+ 674.35348 272.6
[M+Na]+ 696.33542 276.0
[M-H]- 672.33892 268.8
[M+NH4]+ 691.38002 272.9
[M+K]+ 712.30936 270.6
[M+H-H2O]+ 656.34346 261.0
[M+HCOO]- 718.34440 274.1
[M+CH3COO]- 732.36005 277.2
[M+Na-2H]- 694.32087 280.6
[M]+ 673.34565 275.2
[M]- 673.34675 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.