CID 5315929

Dtxsid301317786

Structural Information

Molecular Formula
C30H38O15
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)OC)O)O)O)O
InChI
InChI=1S/C30H38O15/c1-14-23(36)24(37)25(38)30(42-14)45-28-26(39)29(41-10-9-16-4-7-18(33)20(12-16)40-2)43-21(13-31)27(28)44-22(35)8-5-15-3-6-17(32)19(34)11-15/h3-8,11-12,14,21,23-34,36-39H,9-10,13H2,1-2H3/b8-5+/t14-,21+,23-,24+,25+,26+,27+,28+,29+,30-/m0/s1
InChIKey
SUNMCVVGOLDIKD-CPPDSBOHSA-N
Compound name
[(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

21
Patents

638.22107 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.22835 242.5
[M+Na]+ 661.21029 245.8
[M-H]- 637.21379 238.6
[M+NH4]+ 656.25489 243.4
[M+K]+ 677.18423 239.6
[M+H-H2O]+ 621.21833 231.3
[M+HCOO]- 683.21927 245.2
[M+CH3COO]- 697.23492 260.8
[M+Na-2H]- 659.19574 265.5
[M]+ 638.22052 250.0
[M]- 638.22162 250.0
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.