CID 101114165

3-o-[[(2r,3r,4s,5r,6s)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl] 1-o-methyl propanedioate

Structural Information

Molecular Formula
C30H33O17
SMILES
COC(=O)CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC=C(C=C4)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O
InChI
InChI=1S/C30H32O17/c1-41-21(35)9-22(36)42-11-20-24(38)25(39)28(47-29-26(40)23(37)17(34)10-43-29)30(46-20)45-19-8-15-16(33)6-14(32)7-18(15)44-27(19)12-2-4-13(31)5-3-12/h2-8,17,20,23-26,28-30,34,37-40H,9-11H2,1H3,(H2-,31,32,33)/p+1/t17-,20-,23+,24+,25+,26-,28-,29+,30-/m1/s1
InChIKey
UESAMCVFZZGZKM-REAUTDMASA-O
Compound name
3-O-[[(2R,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl] 1-O-methyl propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

665.17175 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 666.17903 247.1
[M+Na]+ 688.16097 251.5
[M-H]- 664.16447 243.9
[M+NH4]+ 683.20557 249.7
[M+K]+ 704.13491 246.3
[M+H-H2O]+ 648.16901 239.6
[M+HCOO]- 710.16995 251.3
[M+CH3COO]- 724.18560 255.1
[M+Na-2H]- 686.14642 272.1
[M]+ 665.17120 270.4
[M]- 665.17230 270.4
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.