CID 10696478

Pellynol c

Structural Information

Molecular Formula
C33H48O3
SMILES
C#CC(/C=C/CCCCCCCC#C/C=C\CCCCCCCCCCCC(C#CC#CCO)O)O
InChI
InChI=1S/C33H48O3/c1-2-32(35)28-24-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-25-29-33(36)30-26-23-27-31-34/h1,3-4,24,28,32-36H,6,8-22,25,29,31H2/b4-3-,28-24+
InChIKey
LNKXNLNNKBMGQR-VTHIMXSSSA-N
Compound name
(18Z,29E)-tritriaconta-18,29-dien-2,4,20,32-tetrayne-1,6,31-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

492.36035 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.36763 177.4
[M+Na]+ 515.34957 181.3
[M-H]- 491.35307 180.0
[M+NH4]+ 510.39417 179.4
[M+K]+ 531.32351 177.8
[M+H-H2O]+ 475.35761 170.0
[M+HCOO]- 537.35855 176.1
[M+CH3COO]- 551.37420 251.2
[M+Na-2H]- 513.33502 172.7
[M]+ 492.35980 173.1
[M]- 492.36090 173.1
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.