CID 56970616

(20e,43e)-4,5,19,34,38,42,45-heptahydroxy-27-oxoheptatetraconta-20,43-dien-2,32,35,46-tetraynoic acid

Structural Information

Molecular Formula
C47H72O10
SMILES
C#CC(/C=C/C(CCCC(CC#CC(C#CCCCCC(=O)CCCCC/C=C/C(CCCCCCCCCCCCCC(C(C#CC(=O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C47H72O10/c1-2-39(48)35-36-44(53)33-24-32-43(52)31-23-30-42(51)29-21-16-15-20-28-41(50)27-19-13-10-12-18-26-40(49)25-17-11-8-6-4-3-5-7-9-14-22-34-45(54)46(55)37-38-47(56)57/h1,18,26,35-36,39-40,42-46,48-49,51-55H,3-17,19-20,22,24-25,27-28,31-34H2,(H,56,57)/b26-18+,36-35+
InChIKey
QYVABVKFJSEKLK-XKXPXCDKSA-N
Compound name
(20E,43E)-4,5,19,34,38,42,45-heptahydroxy-27-oxoheptatetraconta-20,43-dien-2,32,35,46-tetraynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

796.5126 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.51988 346.8
[M+Na]+ 819.50182 346.4
[M-H]- 795.50532 345.6
[M+NH4]+ 814.54642 346.8
[M+K]+ 835.47576 347.8
[M+H-H2O]+ 779.50986 345.9
[M+HCOO]- 841.51080 342.9
[M+CH3COO]- 855.52645 258.5
[M+Na-2H]- 817.48727 343.5
[M]+ 796.51205 345.8
[M]- 796.51315 345.8
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.