CID 14504257

Kwakhurin hydrate

Structural Information

Molecular Formula
C21H22O7
SMILES
CC(C)(CCC1=C(C(=CC(=C1OC)O)O)C2=COC3=C(C2=O)C=CC(=C3)O)O
InChI
InChI=1S/C21H22O7/c1-21(2,26)7-6-13-18(15(23)9-16(24)20(13)27-3)14-10-28-17-8-11(22)4-5-12(17)19(14)25/h4-5,8-10,22-24,26H,6-7H2,1-3H3
InChIKey
DZZKNTCXUSMJIR-UHFFFAOYSA-N
Compound name
3-[4,6-dihydroxy-2-(3-hydroxy-3-methylbutyl)-3-methoxyphenyl]-7-hydroxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.13657 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.14385 190.3
[M+Na]+ 409.12579 199.1
[M-H]- 385.12929 194.6
[M+NH4]+ 404.17039 199.5
[M+K]+ 425.09973 196.4
[M+H-H2O]+ 369.13383 182.7
[M+HCOO]- 431.13477 204.5
[M+CH3COO]- 445.15042 215.7
[M+Na-2H]- 407.11124 193.3
[M]+ 386.13602 195.6
[M]- 386.13712 195.6
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.