CID 440576

Debromoaplysiatoxin

Structural Information

Molecular Formula
C32H48O10
SMILES
C[C@H]1CC([C@]23CC([C@H](C(O2)C(C)CCC(C4=CC(=CC=C4)O)OC)C)OC(=O)CC(OC(=O)C[C@]1(O3)O)C(C)O)(C)C
InChI
InChI=1S/C32H48O10/c1-18(11-12-24(38-7)22-9-8-10-23(34)13-22)29-20(3)26-16-32(41-29)30(5,6)15-19(2)31(37,42-32)17-28(36)39-25(21(4)33)14-27(35)40-26/h8-10,13,18-21,24-26,29,33-34,37H,11-12,14-17H2,1-7H3/t18?,19-,20+,21?,24?,25?,26?,29?,31+,32+/m0/s1
InChIKey
REAZZDPREXHWNV-FNYQTHNFSA-N
Compound name
(1R,4R,13R,14S)-13-hydroxy-9-(1-hydroxyethyl)-3-[5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-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
3
Annotation Hits

43
References

318
Patents

592.32477 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.33205 232.2
[M+Na]+ 615.31399 237.6
[M+NH4]+ 610.35859 237.1
[M+K]+ 631.28793 231.4
[M-H]- 591.31749 235.8
[M+Na-2H]- 613.29944 229.7
[M]+ 592.32422 233.8
[M]- 592.32532 233.8
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.