CID 171120390

Janohigenin 25-0

Structural Information

Molecular Formula
C33H58O4
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(=C(C(=C1C(=O)O)O)C)O
InChI
InChI=1S/C33H58O4/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/h27,34-35H,3-26H2,1-2H3,(H,36,37)
InChIKey
UFMYZZQKSNGVHU-UHFFFAOYSA-N
Compound name
2,4-dihydroxy-3-methyl-6-pentacosylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.43353 Da
Monoisotopic Mass

14.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.44081 241.4
[M+Na]+ 541.42275 240.3
[M-H]- 517.42625 237.4
[M+NH4]+ 536.46735 226.1
[M+K]+ 557.39669 232.6
[M+H-H2O]+ 501.43079 232.1
[M+HCOO]- 563.43173 253.1
[M+CH3COO]- 577.44738 247.7
[M+Na-2H]- 539.40820 231.7
[M]+ 518.43298 250.2
[M]- 518.43408 250.2
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.