CID 42607726

Rocymosin b

Structural Information

Molecular Formula
C21H24O10
SMILES
C1=CC(=CC=C1C(CC(=O)C2=C(C=C(C=C2)O)OC3C(C(C(C(O3)CO)O)O)O)O)O
InChI
InChI=1S/C21H24O10/c22-9-17-18(27)19(28)20(29)21(31-17)30-16-7-12(24)5-6-13(16)15(26)8-14(25)10-1-3-11(23)4-2-10/h1-7,14,17-25,27-29H,8-9H2
InChIKey
QDEYVZIVDAYDHY-UHFFFAOYSA-N
Compound name
3-hydroxy-3-(4-hydroxyphenyl)-1-[4-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

436.13693 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.14421 197.8
[M+Na]+ 459.12615 200.3
[M-H]- 435.12965 199.0
[M+NH4]+ 454.17075 200.5
[M+K]+ 475.10009 199.4
[M+H-H2O]+ 419.13419 189.2
[M+HCOO]- 481.13513 204.9
[M+CH3COO]- 495.15078 218.9
[M+Na-2H]- 457.11160 193.4
[M]+ 436.13638 196.0
[M]- 436.13748 196.0
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

patents stripe