CID 171120391

Janohigenin 25-1

Structural Information

Molecular Formula
C33H56O4
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCCCCCC1=CC(=C(C(=C1C(=O)O)O)C)O
InChI
InChI=1S/C33H56O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-27-30(34)28(2)32(35)31(29)33(36)37/h10-11,27,34-35H,3-9,12-26H2,1-2H3,(H,36,37)/b11-10-
InChIKey
RHNUZWJVNJOQAK-KHPPLWFESA-N
Compound name
2,4-dihydroxy-3-methyl-6-[(Z)-pentacos-16-enyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.41785 Da
Monoisotopic Mass

14.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.42513 240.0
[M+Na]+ 539.40707 239.4
[M-H]- 515.41057 236.1
[M+NH4]+ 534.45167 223.9
[M+K]+ 555.38101 231.1
[M+H-H2O]+ 499.41511 230.9
[M+HCOO]- 561.41605 252.0
[M+CH3COO]- 575.43170 246.4
[M+Na-2H]- 537.39252 230.4
[M]+ 516.41730 248.1
[M]- 516.41840 248.1
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.