CID 10259894

(19e,25e,43e)-4,5,6,27,31,34,38,42,45-nonahydroxy-21-oxoheptatetraconta-19,25,43-trien-2,32,35,46-tetraynoic acid

Structural Information

Molecular Formula
C47H70O12
SMILES
C#CC(/C=C/C(CCCC(CC#CC(C#CC(CCCC(/C=C/CCCC(=O)/C=C/CCCCCCCCCCCCC(C(C(C#CC(=O)O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C47H70O12/c1-2-37(48)31-32-41(52)27-19-25-40(51)26-20-29-43(54)34-33-42(53)28-18-24-39(50)23-16-13-15-22-38(49)21-14-11-9-7-5-3-4-6-8-10-12-17-30-44(55)47(59)45(56)35-36-46(57)58/h1,14,16,21,23,31-32,37,39-45,47-48,50-56,59H,3-13,15,17-19,22,24-28,30H2,(H,57,58)/b21-14+,23-16+,32-31+
InChIKey
QGUOXVDMUDHUSI-LQYIHJHESA-N
Compound name
(19E,25E,43E)-4,5,6,27,31,34,38,42,45-nonahydroxy-21-oxoheptatetraconta-19,25,43-trien-2,32,35,46-tetraynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

826.48676 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.49404 350.6
[M+Na]+ 849.47598 350.1
[M-H]- 825.47948 350.0
[M+NH4]+ 844.52058 350.6
[M+K]+ 865.44992 351.4
[M+H-H2O]+ 809.48402 349.5
[M+HCOO]- 871.48496 345.4
[M+CH3COO]- 885.50061 258.6
[M+Na-2H]- 847.46143 346.9
[M]+ 826.48621 349.5
[M]- 826.48731 349.5
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.