CID 56950919

(27e,44e)-4,5,29,35,39,43,46-heptahydroxyoctatetraconta-27,44-dien-2,33,36,47-tetraynoic acid

Structural Information

Molecular Formula
C48H76O9
SMILES
C#CC(/C=C/C(CCCC(CC#CC(C#CCCCC(/C=C/CCCCCCCCCCCCCCCCCCCCCC(C(C#CC(=O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C48H76O9/c1-2-41(49)37-38-45(53)35-28-34-44(52)33-27-32-43(51)31-25-22-24-30-42(50)29-23-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-26-36-46(54)47(55)39-40-48(56)57/h1,23,29,37-38,41-47,49-55H,3-22,24,26,28,30,33-36H2,(H,56,57)/b29-23+,38-37+
InChIKey
RDBGLIHVXXHOCL-ITQSFRHVSA-N
Compound name
(27E,44E)-4,5,29,35,39,43,46-heptahydroxyoctatetraconta-27,44-dien-2,33,36,47-tetraynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

796.54895 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.55623 343.6
[M+Na]+ 819.53817 343.1
[M-H]- 795.54167 342.0
[M+NH4]+ 814.58277 343.2
[M+K]+ 835.51211 344.7
[M+H-H2O]+ 779.54621 342.7
[M+HCOO]- 841.54715 340.0
[M+CH3COO]- 855.56280 258.5
[M+Na-2H]- 817.52362 340.5
[M]+ 796.54840 342.5
[M]- 796.54950 342.5
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.