CID 171120388

Janohigenin 23-0

Structural Information

Molecular Formula
C31H54O4
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC1=CC(=C(C(=C1C(=O)O)O)C)O
InChI
InChI=1S/C31H54O4/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/h25,32-33H,3-24H2,1-2H3,(H,34,35)
InChIKey
DHLRSKNLLXXLFY-UHFFFAOYSA-N
Compound name
2,4-dihydroxy-3-methyl-6-tricosylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.40222 Da
Monoisotopic Mass

13.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.40950 233.0
[M+Na]+ 513.39144 232.8
[M-H]- 489.39494 229.4
[M+NH4]+ 508.43604 238.8
[M+K]+ 529.36538 225.5
[M+H-H2O]+ 473.39948 224.1
[M+HCOO]- 535.40042 245.4
[M+CH3COO]- 549.41607 241.9
[M+Na-2H]- 511.37689 224.3
[M]+ 490.40167 241.1
[M]- 490.40277 241.1
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.