CID 171120387

Janohigenin 21-0

Structural Information

Molecular Formula
C29H50O4
SMILES
CCCCCCCCCCCCCCCCCCCCCC1=CC(=C(C(=C1C(=O)O)O)C)O
InChI
InChI=1S/C29H50O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-23-26(30)24(2)28(31)27(25)29(32)33/h23,30-31H,3-22H2,1-2H3,(H,32,33)
InChIKey
XJQQQDSNMFURSG-UHFFFAOYSA-N
Compound name
6-henicosyl-2,4-dihydroxy-3-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.3709 Da
Monoisotopic Mass

12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.37818 224.5
[M+Na]+ 485.36012 225.2
[M-H]- 461.36362 221.3
[M+NH4]+ 480.40472 231.5
[M+K]+ 501.33406 218.4
[M+H-H2O]+ 445.36816 216.0
[M+HCOO]- 507.36910 237.6
[M+CH3COO]- 521.38475 236.2
[M+Na-2H]- 483.34557 216.7
[M]+ 462.37035 231.9
[M]- 462.37145 231.9
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.