CID 171119461

Catechin(3',4',5,7-tetraacetate)-3-dodecanoate

Structural Information

Molecular Formula
C35H44O11
SMILES
CCCCCCCCCCCC(=O)O[C@H]1CC2=C(C=C(C=C2OC(=O)C)OC(=O)C)O[C@@H]1C3=CC(=C(C=C3)OC(=O)C)OC(=O)C
InChI
InChI=1S/C35H44O11/c1-6-7-8-9-10-11-12-13-14-15-34(40)45-33-21-28-30(43-24(4)38)19-27(41-22(2)36)20-31(28)46-35(33)26-16-17-29(42-23(3)37)32(18-26)44-25(5)39/h16-20,33,35H,6-15,21H2,1-5H3/t33-,35+/m0/s1
InChIKey
SFKWOJKATULLSM-QWOOXDRHSA-N
Compound name
[(2R,3S)-5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

640.2884 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.29568 253.2
[M+Na]+ 663.27762 253.0
[M-H]- 639.28112 258.8
[M+NH4]+ 658.32222 252.9
[M+K]+ 679.25156 254.7
[M+H-H2O]+ 623.28566 242.2
[M+HCOO]- 685.28660 263.7
[M+CH3COO]- 699.30225 270.4
[M+Na-2H]- 661.26307 244.9
[M]+ 640.28785 266.8
[M]- 640.28895 266.8
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.