CID 169996

Melacacidin

Structural Information

Molecular Formula
C15H14O7
SMILES
C1=CC(=C(C=C1[C@@H]2[C@@H]([C@@H](C3=C(O2)C(=C(C=C3)O)O)O)O)O)O
InChI
InChI=1S/C15H14O7/c16-8-3-1-6(5-10(8)18)14-13(21)11(19)7-2-4-9(17)12(20)15(7)22-14/h1-5,11,13-14,16-21H/t11-,13-,14-/m1/s1
InChIKey
JEUXGAUBSWADEA-MRVWCRGKSA-N
Compound name
(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,7,8-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

397
Patents

306.07394 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.08122 166.1
[M+Na]+ 329.06316 174.4
[M-H]- 305.06666 167.8
[M+NH4]+ 324.10776 177.2
[M+K]+ 345.03710 171.3
[M+H-H2O]+ 289.07120 159.7
[M+HCOO]- 351.07214 178.0
[M+CH3COO]- 365.08779 194.9
[M+Na-2H]- 327.04861 168.5
[M]+ 306.07339 164.5
[M]- 306.07449 164.5
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

patents stripe