CID 171120386

Janohigenin 19-0

Structural Information

Molecular Formula
C27H46O4
SMILES
CCCCCCCCCCCCCCCCCCCC1=CC(=C(C(=C1C(=O)O)O)C)O
InChI
InChI=1S/C27H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21-24(28)22(2)26(29)25(23)27(30)31/h21,28-29H,3-20H2,1-2H3,(H,30,31)
InChIKey
QRTRCTCYBVMNLJ-UHFFFAOYSA-N
Compound name
2,4-dihydroxy-3-methyl-6-nonadecylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.3396 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.346876 215.9
[M+Na]+ 457.328818 217.5
[M-H]- 433.332324 213.1
[M+NH4]+ 452.373423 224.1
[M+K]+ 473.302758 211.1
[M+H-H2O]+ 417.336860 207.8
[M+HCOO]- 479.337801 229.7
[M+CH3COO]- 493.353451 230.4
[M+Na-2H]- 455.314266 209.2
[M]+ 434.33905142 222.6
[M]- 434.34014858 222.6
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.