CID 5469812

Triangulyne c

Structural Information

Molecular Formula
C31H44O3
SMILES
C#C[C@@H](/C=C/CCCCCCCC/C=C\CCCCCCCC[C@@H](C#CC#CC#CCO)O)O
InChI
InChI=1S/C31H44O3/c1-2-30(33)26-22-18-15-13-11-9-7-5-3-4-6-8-10-12-14-16-19-23-27-31(34)28-24-20-17-21-25-29-32/h1,4,6,22,26,30-34H,3,5,7-16,18-19,23,27,29H2/b6-4-,26-22+/t30-,31-/m0/s1
InChIKey
RYOORYDDTFATPC-XOERQBCYSA-N
Compound name
(8S,17Z,27E,29R)-hentriaconta-17,27-dien-2,4,6,30-tetrayne-1,8,29-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

464.32904 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.33632 176.3
[M+Na]+ 487.31826 180.3
[M-H]- 463.32176 178.9
[M+NH4]+ 482.36286 178.5
[M+K]+ 503.29220 176.9
[M+H-H2O]+ 447.32630 168.9
[M+HCOO]- 509.32724 175.1
[M+CH3COO]- 523.34289 250.4
[M+Na-2H]- 485.30371 171.7
[M]+ 464.32849 171.9
[M]- 464.32959 171.9
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.