CID 171120679

Nepheliosyne b

Structural Information

Molecular Formula
C47H70O11
SMILES
C#CC(/C=C/C(C/C=C/CC(C#CC(C#CC(CCC/C=C\CCCC(C(=O)CCCCCCCCCCCCCCCC(C(C#CC(=O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C47H70O11/c1-2-38(48)30-31-40(50)25-22-23-26-41(51)33-35-42(52)34-32-39(49)24-18-14-12-13-17-20-28-44(54)43(53)27-19-15-10-8-6-4-3-5-7-9-11-16-21-29-45(55)46(56)36-37-47(57)58/h1,12-13,22-23,30-31,38-42,44-46,48-52,54-56H,3-11,14-21,24-29H2,(H,57,58)/b13-12-,23-22+,31-30+
InChIKey
PGKWJDFSOOABNS-ZQFLUNDUSA-N
Compound name
(26Z,39E,43E)-4,5,22,31,34,37,42,45-octahydroxy-21-oxoheptatetraconta-26,39,43-trien-2,32,35,46-tetraynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

810.4918 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.49908 348.6
[M+Na]+ 833.48102 348.2
[M-H]- 809.48452 347.8
[M+NH4]+ 828.52562 348.6
[M+K]+ 849.45496 349.5
[M+H-H2O]+ 793.48906 347.6
[M+HCOO]- 855.49000 344.1
[M+CH3COO]- 869.50565 258.5
[M+Na-2H]- 831.46647 345.1
[M]+ 810.49125 347.5
[M]- 810.49235 347.5
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.