CID 45360098

229467-41-8

Structural Information

Molecular Formula
C27H32O13
SMILES
COC(=O)C[C@@H]\1C(=CO[C@H](/C1=C\COC(=O)/C=C/C2=CC=CC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC
InChI
InChI=1S/C27H32O13/c1-35-21(30)12-17-16(10-11-37-20(29)9-8-15-6-4-3-5-7-15)26(38-14-18(17)25(34)36-2)40-27-24(33)23(32)22(31)19(13-28)39-27/h3-10,14,17,19,22-24,26-28,31-33H,11-13H2,1-2H3/b9-8+,16-10-/t17-,19+,22+,23-,24+,26-,27-/m0/s1
InChIKey
QBKMGAJNGCTGFA-NVNVVJOKSA-N
Compound name
methyl (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

564.18427 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.191546 226.4
[M+Na]+ 587.173488 226.1
[M-H]- 563.176994 230.6
[M+NH4]+ 582.218093 224.1
[M+K]+ 603.147428 228.4
[M+H-H2O]+ 547.181530 216.4
[M+HCOO]- 609.182471 232.6
[M+CH3COO]- 623.198121 246.3
[M+Na-2H]- 585.158936 219.9
[M]+ 564.18372142 230.4
[M]- 564.18481858 230.4
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.