CID 476782

(+)-4'-methylgallocatechin 3'-o-.beta.-d-glucopyranoside

Structural Information

Molecular Formula
C22H26O12
SMILES
COC1=C(C=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@@H]3[C@H](CC4=C(C=C(C=C4O3)O)O)O)O
InChI
InChI=1S/C22H26O12/c1-31-21-12(26)2-8(20-13(27)6-10-11(25)4-9(24)5-14(10)32-20)3-15(21)33-22-19(30)18(29)17(28)16(7-23)34-22/h2-5,13,16-20,22-30H,6-7H2,1H3/t13-,16+,17+,18-,19+,20+,22+/m0/s1
InChIKey
FHINLKPLNHTRNY-JLLDPRJFSA-N
Compound name
(2R,3S)-2-[3-hydroxy-4-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-chromene-3,5,7-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

482.14243 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.14971 210.5
[M+Na]+ 505.13165 214.4
[M-H]- 481.13515 212.7
[M+NH4]+ 500.17625 211.0
[M+K]+ 521.10559 215.5
[M+H-H2O]+ 465.13969 201.4
[M+HCOO]- 527.14063 213.2
[M+CH3COO]- 541.15628 230.6
[M+Na-2H]- 503.11710 207.4
[M]+ 482.14188 211.0
[M]- 482.14298 211.0
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

No patent data available for this compound.