PubChemLite - Triangulyne b (C33H48O3)

Structural Information

Molecular Formula

SMILES

C#C[C@@H](/C=C/CCCCCCCCCC/C=C\CCCCCCCC[C@@H](C#CC#CC#CCO)O)O

InChI

InChI=1S/C33H48O3/c1-2-32(35)28-24-20-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-21-25-29-33(36)30-26-22-19-23-27-31-34/h1,6,8,24,28,32-36H,3-5,7,9-18,20-21,25,29,31H2/b8-6-,28-24+/t32-,33-/m0/s1

InChIKey

OWUBELJGCSVHLJ-TUEHXAPJSA-N

Compound name

(8S,17Z,29E,31R)-tritriaconta-17,29-dien-2,4,6,32-tetrayne-1,8,31-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]+	493.36763	177.2
[M+Na]+	515.34957	181.1
[M-H]-	491.35307	179.8
[M+NH4]+	510.39417	179.2
[M+K]+	531.32351	177.6
[M+H-H2O]+	475.35761	169.8
[M+HCOO]-	537.35855	175.9
[M+CH3COO]-	551.37420	251.3
[M+Na-2H]-	513.33502	172.5
[M]+	492.35980	172.9
[M]-	492.36090	172.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.36763

177.2

[M+Na]+

515.34957

181.1

[M-H]-

491.35307

179.8

[M+NH4]+

510.39417

179.2

[M+K]+

531.32351

177.6

[M+H-H2O]+

475.35761

169.8

[M+HCOO]-

537.35855

175.9

[M+CH3COO]-

551.37420

251.3

[M+Na-2H]-

513.33502

172.5

[M]+

492.35980

172.9

[M]-

492.36090

172.9

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

Triangulyne b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe