CID 171120389

Janohigenin 23-1

Structural Information

Molecular Formula
C31H52O4
SMILES
CCCCCC/C=C\CCCCCCCCCCCCCCCC1=CC(=C(C(=C1C(=O)O)O)C)O
InChI
InChI=1S/C31H52O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-25-28(32)26(2)30(33)29(27)31(34)35/h8-9,25,32-33H,3-7,10-24H2,1-2H3,(H,34,35)/b9-8-
InChIKey
DGBBALHSIUNNCJ-HJWRWDBZSA-N
Compound name
2,4-dihydroxy-3-methyl-6-[(Z)-tricos-16-enyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.38657 Da
Monoisotopic Mass

12.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.39385 231.6
[M+Na]+ 511.37579 231.9
[M-H]- 487.37929 228.2
[M+NH4]+ 506.42039 237.6
[M+K]+ 527.34973 224.0
[M+H-H2O]+ 471.38383 222.9
[M+HCOO]- 533.38477 244.3
[M+CH3COO]- 547.40042 240.7
[M+Na-2H]- 509.36124 223.0
[M]+ 488.38602 239.0
[M]- 488.38712 239.0
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.