CID 45360164

Secodihydro-hydramicromelin b

Structural Information

Molecular Formula
C15H18O8
SMILES
CC1(C(C(OC1=O)C2=C(C=C(C(=C2)CCC(=O)O)O)OC)O)O
InChI
InChI=1S/C15H18O8/c1-15(21)13(19)12(23-14(15)20)8-5-7(3-4-11(17)18)9(16)6-10(8)22-2/h5-6,12-13,16,19,21H,3-4H2,1-2H3,(H,17,18)
InChIKey
BNLUQONOBPMVBG-UHFFFAOYSA-N
Compound name
3-[5-(3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl)-2-hydroxy-4-methoxyphenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.10016 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.107436 167.8
[M+Na]+ 349.089378 175.6
[M-H]- 325.092884 170.9
[M+NH4]+ 344.133983 182.0
[M+K]+ 365.063318 174.5
[M+H-H2O]+ 309.097420 163.5
[M+HCOO]- 371.098361 183.4
[M+CH3COO]- 385.114011 200.4
[M+Na-2H]- 347.074826 167.5
[M]+ 326.09961142 171.0
[M]- 326.10070858 171.0
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.