PubChemLite - Macrocyclic archaeol (C43H86O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CCC[C@@H](CCCC(CCC(CCC[C@H](CCC[C@H](CCC[C@H](CCO[C@@H](COCC[C@@H](CCC1)C)CO)C)C)C)C)C)C

InChI

InChI=1S/C43H86O3/c1-35-15-9-17-37(3)21-13-25-41(7)29-31-45-34-43(33-44)46-32-30-42(8)26-14-22-38(4)18-10-16-36(2)20-12-24-40(6)28-27-39(5)23-11-19-35/h35-44H,9-34H2,1-8H3/t35-,36-,37+,38+,39?,40?,41+,42+,43+/m0/s1

InChIKey

SCROVKPCXMRTCT-NEEOITLYSA-N

Compound name

[(2R,7R,11R,15S,26S,30R,34R)-7,11,15,19,22,26,30,34-octamethyl-1,4-dioxacyclohexatriacont-2-yl]methanol

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]+	651.66498	264.7
[M+Na]+	673.64692	255.5
[M-H]-	649.65042	266.8
[M+NH4]+	668.69152	257.8
[M+K]+	689.62086	253.3
[M+H-H2O]+	633.65496	262.1
[M+HCOO]-	695.65590	257.4
[M+CH3COO]-	709.67155	254.1
[M+Na-2H]-	671.63237	244.5
[M]+	650.65715	242.0
[M]-	650.65825	242.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

651.66498

264.7

[M+Na]+

673.64692

255.5

[M-H]-

649.65042

266.8

[M+NH4]+

668.69152

257.8

[M+K]+

689.62086

253.3

[M+H-H2O]+

633.65496

262.1

[M+HCOO]-

695.65590

257.4

[M+CH3COO]-

709.67155

254.1

[M+Na-2H]-

671.63237

244.5

[M]+

650.65715

242.0

[M]-

650.65825

242.0

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

Macrocyclic archaeol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe