CID 11393902

Dryopteric acid

Structural Information

Molecular Formula
C17H16O8
SMILES
C1=CC(=C(C=C1[C@@H]2[C@@H]([C@H](C3=C(C=C(C=C3O2)O)O)CC(=O)O)O)O)O
InChI
InChI=1S/C17H16O8/c18-8-4-12(21)15-9(6-14(22)23)16(24)17(25-13(15)5-8)7-1-2-10(19)11(20)3-7/h1-5,9,16-21,24H,6H2,(H,22,23)/t9-,16+,17+/m0/s1
InChIKey
SBSHGFDVQPIUCS-SZQIBGDISA-N
Compound name
2-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

348.0845 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.09178 176.1
[M+Na]+ 371.07372 183.0
[M-H]- 347.07722 177.4
[M+NH4]+ 366.11832 185.0
[M+K]+ 387.04766 180.6
[M+H-H2O]+ 331.08176 169.2
[M+HCOO]- 393.08270 186.6
[M+CH3COO]- 407.09835 203.9
[M+Na-2H]- 369.05917 176.4
[M]+ 348.08395 175.3
[M]- 348.08505 175.3
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