CID 156581145

3-methoxydebromoaplysiatoxin

Structural Information

Molecular Formula
C33H50O10
SMILES
C[C@@H]1CC([C@@]23C[C@@H]([C@@H]([C@H](O2)[C@@H](C)CC[C@@H](C4=CC(=CC=C4)O)OC)C)OC(=O)C[C@@H](OC(=O)C[C@@]1(O3)OC)[C@@H](C)O)(C)C
InChI
InChI=1S/C33H50O10/c1-19(12-13-25(38-7)23-10-9-11-24(35)14-23)30-21(3)27-17-33(42-30)31(5,6)16-20(2)32(39-8,43-33)18-29(37)40-26(22(4)34)15-28(36)41-27/h9-11,14,19-22,25-27,30,34-35H,12-13,15-18H2,1-8H3/t19-,20+,21-,22+,25-,26+,27-,30+,32-,33-/m0/s1
InChIKey
QMLZCOSZAXKRTJ-UYVXPFFSSA-N
Compound name
(1S,3R,4S,5S,9R,13S,14R)-9-[(1R)-1-hydroxyethyl]-3-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-13-methoxy-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

606.3404 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.34768 245.8
[M+Na]+ 629.32962 247.0
[M-H]- 605.33312 247.4
[M+NH4]+ 624.37422 247.2
[M+K]+ 645.30356 252.6
[M+H-H2O]+ 589.33766 242.6
[M+HCOO]- 651.33860 241.5
[M+CH3COO]- 665.35425 260.3
[M+Na-2H]- 627.31507 242.7
[M]+ 606.33985 249.1
[M]- 606.34095 249.1
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.