PubChemLite - Debromoaplysiatoxin (C32H48O10)

Structural Information

Molecular Formula

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)O)[C@@H](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-HJUJCDCNSA-N

Compound name

(1S,3R,4S,5S,9R,13S,14R)-13-hydroxy-9-[(1R)-1-hydroxyethyl]-3-[(2S,5S)-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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	593.33205	243.6
[M+Na]+	615.31399	244.8
[M-H]-	591.31749	244.0
[M+NH4]+	610.35859	244.9
[M+K]+	631.28793	249.9
[M+H-H2O]+	575.32203	240.8
[M+HCOO]-	637.32297	238.1
[M+CH3COO]-	651.33862	256.0
[M+Na-2H]-	613.29944	240.4
[M]+	592.32422	245.1
[M]-	592.32532	245.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.33205

243.6

[M+Na]+

615.31399

244.8

[M-H]-

591.31749

244.0

[M+NH4]+

610.35859

244.9

[M+K]+

631.28793

249.9

[M+H-H2O]+

575.32203

240.8

[M+HCOO]-

637.32297

238.1

[M+CH3COO]-

651.33862

256.0

[M+Na-2H]-

613.29944

240.4

[M]+

592.32422

245.1

[M]-

592.32532

245.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Debromoaplysiatoxin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe