CID 23928030

4-(2,7-dihydroxy-6-methylheptan-2-yl)-3-hydroxybenzoic acid

Structural Information

Molecular Formula
C15H22O5
SMILES
CC(CCCC(C)(C1=C(C=C(C=C1)C(=O)O)O)O)CO
InChI
InChI=1S/C15H22O5/c1-10(9-16)4-3-7-15(2,20)12-6-5-11(14(18)19)8-13(12)17/h5-6,8,10,16-17,20H,3-4,7,9H2,1-2H3,(H,18,19)
InChIKey
ISHXRANDGDVGJS-UHFFFAOYSA-N
Compound name
4-(2,7-dihydroxy-6-methylheptan-2-yl)-3-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.14673 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.154006 166.2
[M+Na]+ 305.135948 170.9
[M-H]- 281.139454 164.1
[M+NH4]+ 300.180553 179.4
[M+K]+ 321.109888 168.0
[M+H-H2O]+ 265.143990 160.8
[M+HCOO]- 327.144931 180.4
[M+CH3COO]- 341.160581 193.5
[M+Na-2H]- 303.121396 166.4
[M]+ 282.14618142 166.3
[M]- 282.14727858 166.3
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.