CID 129903012

Cladonioidesin

Structural Information

Molecular Formula
C19H18O9
SMILES
CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2)C)C(=O)OC)O)C)O)C(=O)O)O
InChI
InChI=1S/C19H18O9/c1-7-5-10(20)14(17(23)24)16(22)13(7)19(26)28-11-6-8(2)12(18(25)27-4)15(21)9(11)3/h5-6,20-22H,1-4H3,(H,23,24)
InChIKey
SGTLSSHVSOODSL-UHFFFAOYSA-N
Compound name
2,6-dihydroxy-3-(3-hydroxy-4-methoxycarbonyl-2,5-dimethylphenoxy)carbonyl-4-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

390.0951 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.10238 182.4
[M+Na]+ 413.08432 190.5
[M-H]- 389.08782 185.4
[M+NH4]+ 408.12892 191.5
[M+K]+ 429.05826 189.6
[M+H-H2O]+ 373.09236 175.3
[M+HCOO]- 435.09330 198.0
[M+CH3COO]- 449.10895 217.5
[M+Na-2H]- 411.06977 177.8
[M]+ 390.09455 188.0
[M]- 390.09565 188.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.