CID 5469810

Triangulyne a

Structural Information

Molecular Formula
C32H46O3
SMILES
C#C[C@@H](/C=C/CCCCCCCCCC/C=C\CCCCCCC[C@@H](C#CC#CC#CCO)O)O
InChI
InChI=1S/C32H46O3/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/h1,7,9,23,27,31-35H,3-6,8,10-17,19-20,24,28,30H2/b9-7-,27-23+/t31-,32-/m0/s1
InChIKey
QTLSWJYHGFEXNL-FFUIAIKSSA-N
Compound name
(8S,16Z,28E,30R)-dotriaconta-16,28-dien-2,4,6,31-tetrayne-1,8,30-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

478.3447 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.35198 176.8
[M+Na]+ 501.33392 180.7
[M-H]- 477.33742 179.3
[M+NH4]+ 496.37852 178.9
[M+K]+ 517.30786 177.2
[M+H-H2O]+ 461.34196 169.3
[M+HCOO]- 523.34290 175.5
[M+CH3COO]- 537.35855 250.8
[M+Na-2H]- 499.31937 172.1
[M]+ 478.34415 172.4
[M]- 478.34525 172.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.