PubChemLite - Triangulyne e (C32H42O3)

Structural Information

Molecular Formula

SMILES

C#C[C@@H](/C=C/CCCCCCCCC/C=C\C#CCCCCCC[C@@H](C#CC#CC#CCO)O)O

InChI

InChI=1S/C32H42O3/c1-2-31(34)27-23-19-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20-24-28-32(35)29-25-21-18-22-26-30-33/h1,5,7,23,27,31-35H,3-4,6,8,10,12-17,19-20,24,28,30H2/b7-5-,27-23+/t31-,32-/m0/s1

InChIKey

CVOHSXPVNKSLMG-HGMDRNRHSA-N

Compound name

(8S,17Z,28E,30R)-dotriaconta-17,28-dien-2,4,6,15,31-pentayne-1,8,30-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]+	475.32068	153.8
[M+Na]+	497.30262	156.2
[M-H]-	473.30612	156.4
[M+NH4]+	492.34722	155.0
[M+K]+	513.27656	154.4
[M+H-H2O]+	457.31066	150.2
[M+HCOO]-	519.31160	152.9
[M+CH3COO]-	533.32725	252.9
[M+Na-2H]-	495.28807	150.8
[M]+	474.31285	151.5
[M]-	474.31395	151.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.32068

153.8

[M+Na]+

497.30262

156.2

[M-H]-

473.30612

156.4

[M+NH4]+

492.34722

155.0

[M+K]+

513.27656

154.4

[M+H-H2O]+

457.31066

150.2

[M+HCOO]-

519.31160

152.9

[M+CH3COO]-

533.32725

252.9

[M+Na-2H]-

495.28807

150.8

[M]+

474.31285

151.5

[M]-

474.31395

151.5

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

Triangulyne e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe