CID 10553995

Pellynol d

Structural Information

Molecular Formula
C35H52O3
SMILES
C#CC(/C=C/CCCCCCCC#C/C=C\CCCCCCCCCCCCCC(C#CC#CCO)O)O
InChI
InChI=1S/C35H52O3/c1-2-34(37)30-26-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-27-31-35(38)32-28-25-29-33-36/h1,3,5,26,30,34-38H,4,6,8,10-24,27,31,33H2/b5-3-,30-26+
InChIKey
RNVTVKPFFDDKNK-ANALKWBRSA-N
Compound name
(20Z,31E)-pentatriaconta-20,31-dien-2,4,22,34-tetrayne-1,6,33-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

520.39166 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.39894 178.3
[M+Na]+ 543.38088 182.1
[M-H]- 519.38438 180.8
[M+NH4]+ 538.42548 180.2
[M+K]+ 559.35482 178.5
[M+H-H2O]+ 503.38892 170.9
[M+HCOO]- 565.38986 176.9
[M+CH3COO]- 579.40551 252.1
[M+Na-2H]- 541.36633 173.4
[M]+ 520.39111 174.1
[M]- 520.39221 174.1
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.