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]+ 489.393846 231.6
[M+Na]+ 511.375788 231.9
[M-H]- 487.379294 228.2
[M+NH4]+ 506.420393 237.6
[M+K]+ 527.349728 224.0
[M+H-H2O]+ 471.383830 222.9
[M+HCOO]- 533.384771 244.3
[M+CH3COO]- 547.400421 240.7
[M+Na-2H]- 509.361236 223.0
[M]+ 488.38602142 239.0
[M]- 488.38711858 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.