CID 5907415

(+-)-duryne

Structural Information

Molecular Formula
C30H48O2
SMILES
C#CC(O)/C=C/CCCCCCCCC/C=C/CCCCCCCCC/C=C/C(O)C#C
InChI
InChI=1S/C30H48O2/c1-3-29(31)27-25-23-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24-26-28-30(32)4-2/h1-2,5-6,25-32H,7-24H2/b6-5+,27-25+,28-26+
InChIKey
XFALGIQXDHGEPT-RRCZHBAJSA-N
Compound name
(4E,15E,26E)-triaconta-4,15,26-trien-1,29-diyne-3,28-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.36542 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.37270 203.3
[M+Na]+ 463.35464 207.2
[M-H]- 439.35814 200.4
[M+NH4]+ 458.39924 209.0
[M+K]+ 479.32858 199.5
[M+H-H2O]+ 423.36268 188.6
[M+HCOO]- 485.36362 206.5
[M+CH3COO]- 499.37927 240.1
[M+Na-2H]- 461.34009 196.5
[M]+ 440.36487 198.2
[M]- 440.36597 198.2
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.