CID 156582091

Neo-debromoaplysiatoxin d

Structural Information

Molecular Formula
C32H46O9
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@H]3C1=O)[C@@H](C)O)(C)C
InChI
InChI=1S/C32H46O9/c1-17(11-12-23(38-7)21-9-8-10-22(34)13-21)29-19(3)25-16-32(41-29)27(28(36)18(2)15-31(32,5)6)30(37)40-24(20(4)33)14-26(35)39-25/h8-10,13,17-20,23-25,27,29,33-34H,11-12,14-16H2,1-7H3/t17-,18-,19-,20+,23-,24+,25-,27+,29+,32-/m0/s1
InChIKey
XHOPGDMVJMZZMJ-CZGZHJOCSA-N
Compound name
(1S,4S,6R,9R,13S,14S,15R)-9-[(1R)-1-hydroxyethyl]-15-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-2,2,4,14-tetramethyl-8,12,16-trioxatricyclo[11.3.1.01,6]heptadecane-5,7,11-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

574.3142 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.32148 238.0
[M+Na]+ 597.30342 239.8
[M-H]- 573.30692 240.1
[M+NH4]+ 592.34802 239.8
[M+K]+ 613.27736 242.9
[M+H-H2O]+ 557.31146 234.4
[M+HCOO]- 619.31240 236.3
[M+CH3COO]- 633.32805 257.1
[M+Na-2H]- 595.28887 231.9
[M]+ 574.31365 238.6
[M]- 574.31475 238.6
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.