CID 166451880

3'-dehydroisoorientin

Structural Information

Molecular Formula
C21H18O11
SMILES
C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H](C(=O)[C@@H]([C@H](O4)CO)O)O)O)O)O
InChI
InChI=1S/C21H18O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,20-24,26-28,30H,6H2/t14-,17-,20-,21+/m1/s1
InChIKey
RNSACPUPPGOAKB-NVGWVTIJSA-N
Compound name
6-[(2S,3S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.0849 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.09218 201.5
[M+Na]+ 469.07412 209.2
[M-H]- 445.07762 206.2
[M+NH4]+ 464.11872 204.3
[M+K]+ 485.04806 208.7
[M+H-H2O]+ 429.08216 192.5
[M+HCOO]- 491.08310 209.1
[M+CH3COO]- 505.09875 224.9
[M+Na-2H]- 467.05957 200.3
[M]+ 446.08435 203.2
[M]- 446.08545 203.2
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.