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]+ 435.34688 215.9
[M+Na]+ 457.32882 217.5
[M-H]- 433.33232 213.1
[M+NH4]+ 452.37342 224.1
[M+K]+ 473.30276 211.1
[M+H-H2O]+ 417.33686 207.8
[M+HCOO]- 479.33780 229.7
[M+CH3COO]- 493.35345 230.4
[M+Na-2H]- 455.31427 209.2
[M]+ 434.33905 222.6
[M]- 434.34015 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.