CID 24179503

Petroformynic acid b

Structural Information

Molecular Formula
C47H68O4
SMILES
C#C[C@H](/C=C/CCCCCCC#C[C@@H](C#C/C=C/CC/C=C\CCCC/C=C\CCCCCCCCCCCCCC/C=C\C#CC(=O)O)O)O
InChI
InChI=1S/C47H68O4/c1-2-45(48)41-37-33-29-27-28-31-35-39-43-46(49)42-38-34-30-25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-32-36-40-44-47(50)51/h1,7,9,19,21,30,32,34,36-37,41,45-46,48-49H,3-6,8,10-18,20,22-29,31,33,35H2,(H,50,51)/b9-7-,21-19-,34-30+,36-32-,41-37+/t45-,46-/m1/s1
InChIKey
BZLCFINUEDERAD-JCPHLTBWSA-N
Compound name
(4Z,20Z,26Z,30E,34S,43E,45S)-34,45-dihydroxyheptatetraconta-4,20,26,30,43-pentaen-2,32,35,46-tetraynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

696.5118 Da
Monoisotopic Mass

15.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.51908 332.8
[M+Na]+ 719.50102 333.5
[M-H]- 695.50452 330.4
[M+NH4]+ 714.54562 332.6
[M+K]+ 735.47496 334.5
[M+H-H2O]+ 679.50906 332.6
[M+HCOO]- 741.51000 333.3
[M+CH3COO]- 755.52565 257.2
[M+Na-2H]- 717.48647 331.2
[M]+ 696.51125 332.3
[M]- 696.51235 332.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.