CID 171120906

Osirisyne i

Structural Information

Molecular Formula
C47H72O11
SMILES
C#CC(/C=C/C(CCCC(CC#CC(C#CC(CCCC(/C=C/CCCC(/C=C/CCCCCCCCCCCCCC(C(C#CC(=O)O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C47H72O11/c1-2-38(48)32-33-42(52)28-20-26-41(51)27-21-30-44(54)35-34-43(53)29-19-25-40(50)24-17-14-16-23-39(49)22-15-12-10-8-6-4-3-5-7-9-11-13-18-31-45(55)46(56)36-37-47(57)58/h1,15,17,22,24,32-33,38-46,48-56H,3-14,16,18-20,23,25-29,31H2,(H,57,58)/b22-15+,24-17+,33-32+
InChIKey
WLZRUGGEMKFSBF-GGUXJNBWSA-N
Compound name
(19E,25E,43E)-4,5,21,27,31,34,38,42,45-nonahydroxyheptatetraconta-19,25,43-trien-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 346.7
[M+Na]+ 835.49667 346.0
[M-H]- 811.50017 345.6
[M+NH4]+ 830.54127 346.3
[M+K]+ 851.47061 347.4
[M+H-H2O]+ 795.50471 345.5
[M+HCOO]- 857.50565 341.8
[M+CH3COO]- 871.52130 258.3
[M+Na-2H]- 833.48212 343.2
[M]+ 812.50690 345.4
[M]- 812.50800 345.4
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.