PubChemLite - Triangulyne d (C41H64O3)

Structural Information

Molecular Formula

SMILES

C#C[C@@H](/C=C/CCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC[C@@H](C#CC#CC#CCO)O)O

InChI

InChI=1S/C41H64O3/c1-2-40(43)36-32-28-25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-29-33-37-41(44)38-34-30-27-31-35-39-42/h1,3-4,32,36,40-44H,5-26,28-29,33,37,39H2/b4-3-,36-32+/t40-,41-/m0/s1

InChIKey

WYHSSCOYSRHYHR-SRKUOHHISA-N

Compound name

(8S,23Z,37E,39R)-hentetraconta-23,37-dien-2,4,6,40-tetrayne-1,8,39-triol

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]+	605.49281	180.6
[M+Na]+	627.47475	184.0
[M-H]-	603.47825	321.9
[M+NH4]+	622.51935	324.2
[M+K]+	643.44869	180.1
[M+H-H2O]+	587.48279	173.1
[M+HCOO]-	649.48373	325.7
[M+CH3COO]-	663.49938	255.0
[M+Na-2H]-	625.46020	175.5
[M]+	604.48498	324.6
[M]-	604.48608	324.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

605.49281

180.6

[M+Na]+

627.47475

184.0

[M-H]-

603.47825

321.9

[M+NH4]+

622.51935

324.2

[M+K]+

643.44869

180.1

[M+H-H2O]+

587.48279

173.1

[M+HCOO]-

649.48373

325.7

[M+CH3COO]-

663.49938

255.0

[M+Na-2H]-

625.46020

175.5

[M]+

604.48498

324.6

[M]-

604.48608

324.6

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

Triangulyne d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe