CID 102480301

3-[2,7,8-trimethyl-6-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-2-yl]propanoic acid

Structural Information

Molecular Formula
C21H30O9
SMILES
CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C21H30O9/c1-10-11(2)19-12(4-6-21(3,30-19)7-5-15(23)24)8-13(10)28-20-18(27)17(26)16(25)14(9-22)29-20/h8,14,16-18,20,22,25-27H,4-7,9H2,1-3H3,(H,23,24)/t14-,16-,17+,18-,20-,21?/m1/s1
InChIKey
PZTKNFACMQBZBL-CTAUWVKESA-N
Compound name
3-[2,7,8-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.189 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.19628 200.0
[M+Na]+ 449.17822 204.5
[M-H]- 425.18172 201.9
[M+NH4]+ 444.22282 207.2
[M+K]+ 465.15216 204.7
[M+H-H2O]+ 409.18626 193.4
[M+HCOO]- 471.18720 205.3
[M+CH3COO]- 485.20285 222.9
[M+Na-2H]- 447.16367 198.1
[M]+ 426.18845 201.3
[M]- 426.18955 201.3
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.