PubChemLite - Dotriacolide (C40H76O18S4)

Structural Information

Molecular Formula

SMILES

CC(CCCCCCCC1CC(CCCCCCCCCCCC(CC(CCCCCCCCCCCC=CC(=O)O1)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O

InChI

InChI=1S/C40H76O18S4/c1-35(55-59(42,43)44)27-21-15-14-19-22-28-36-33-37(56-60(45,46)47)29-23-16-11-7-5-8-12-18-25-31-39(58-62(51,52)53)34-38(57-61(48,49)50)30-24-17-10-6-3-2-4-9-13-20-26-32-40(41)54-36/h26,32,35-39H,2-25,27-31,33-34H2,1H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)

InChIKey

YIIKXRWDWWBASM-UHFFFAOYSA-N

Compound name

[2-oxo-18,30-disulfooxy-32-(8-sulfooxynonyl)-1-oxacyclodotriacont-3-en-16-yl] hydrogen sulfate

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]+	973.39878	257.3
[M+Na]+	995.38072	264.9
[M-H]-	971.38422	256.7
[M+NH4]+	990.42532	258.5
[M+K]+	1011.3547	245.0
[M+H-H2O]+	955.38876	231.8
[M+HCOO]-	1017.3897	259.9
[M+CH3COO]-	1031.4054	278.0
[M+Na-2H]-	993.36617	273.0
[M]+	972.39095	269.0
[M]-	972.39205	269.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

973.39878

257.3

[M+Na]+

995.38072

264.9

[M-H]-

971.38422

256.7

[M+NH4]+

990.42532

258.5

[M+K]+

1011.3547

245.0

[M+H-H2O]+

955.38876

231.8

[M+HCOO]-

1017.3897

259.9

[M+CH3COO]-

1031.4054

278.0

[M+Na-2H]-

993.36617

273.0

[M]+

972.39095

269.0

[M]-

972.39205

269.0

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

Dotriacolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe