CID 171120904

Osirisyne g

Structural Information

Molecular Formula
C47H72O11
SMILES
C#CC/C=C/C(CCCC(CC#CC(C#CC(CCCC(/C=C/CCCCCC(=O)CCCCCCCCCCCCC(C(C(C#CC(=O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C47H72O11/c1-2-3-15-23-39(49)27-20-29-41(51)30-22-32-43(53)35-34-42(52)31-21-28-40(50)26-18-13-10-12-17-25-38(48)24-16-11-8-6-4-5-7-9-14-19-33-44(54)47(58)45(55)36-37-46(56)57/h1,15,18,23,26,39-45,47,49-55,58H,3-14,16-17,19-21,24-25,27-31,33H2,(H,56,57)/b23-15+,26-18+
InChIKey
BAJYNKKHFVGDSB-AQFYIDAFSA-N
Compound name
(25E,43E)-4,5,6,27,31,34,38,42-octahydroxy-19-oxoheptatetraconta-25,43-dien-2,32,35,46-tetraynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

812.50745 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 813.51473 348.8
[M+Na]+ 835.49667 348.3
[M-H]- 811.50017 347.9
[M+NH4]+ 830.54127 348.8
[M+K]+ 851.47061 349.7
[M+H-H2O]+ 795.50471 347.8
[M+HCOO]- 857.50565 344.2
[M+CH3COO]- 871.52130 258.6
[M+Na-2H]- 833.48212 345.3
[M]+ 812.50690 347.8
[M]- 812.50800 347.8
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.