CID 71658903

(-)-petrosynoic acid b

Structural Information

Molecular Formula
C33H50O3
SMILES
C#C[C@@H](/C=C/CCCCCCCCCC#CCCCCCCCCCCCC/C=C\C#CC(=O)O)O
InChI
InChI=1S/C33H50O3/c1-2-32(34)30-28-26-24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33(35)36/h1,25,27-28,30,32,34H,3-5,7,9-24,26H2,(H,35,36)/b27-25-,30-28+/t32-/m0/s1
InChIKey
QEYHXRJGVIQFQH-VGLFVHPZSA-N
Compound name
(4Z,29E,31R)-31-hydroxytritriaconta-4,29-dien-2,18,32-triynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

494.376 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.38328 196.8
[M+Na]+ 517.36522 201.4
[M-H]- 493.36872 197.4
[M+NH4]+ 512.40982 199.9
[M+K]+ 533.33916 195.6
[M+H-H2O]+ 477.37326 184.5
[M+HCOO]- 539.37420 196.6
[M+CH3COO]- 553.38985 248.8
[M+Na-2H]- 515.35067 190.5
[M]+ 494.37545 191.4
[M]- 494.37655 191.4
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.