CID 5469816

Triangulyne g

Structural Information

Molecular Formula
C34H46O2
SMILES
C#C[C@@H](/C=C/CCCCCCCCC/C=C\C#CCCCCCCCCCC#CC#CC#CCO)O
InChI
InChI=1S/C34H46O2/c1-2-34(36)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35/h1,8,10,30,32,34-36H,3,5,7,9,11-20,22,24,26,28,33H2/b10-8-,32-30+/t34-/m0/s1
InChIKey
OURGQUMQIFPFJQ-DNEWNMTGSA-N
Compound name
(19Z,30E,32R)-tetratriaconta-19,30-dien-2,4,6,17,33-pentayne-1,32-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.3498 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.35708 153.3
[M+Na]+ 509.33902 155.8
[M-H]- 485.34252 156.0
[M+NH4]+ 504.38362 154.5
[M+K]+ 525.31296 153.8
[M+H-H2O]+ 469.34706 149.7
[M+HCOO]- 531.34800 152.5
[M+CH3COO]- 545.36365 253.2
[M+Na-2H]- 507.32447 150.4
[M]+ 486.34925 151.1
[M]- 486.35035 151.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.