CID 101114163

3-[[(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]methoxy]-3-oxopropanoic acid

Structural Information

Molecular Formula
C29H31O17
SMILES
C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC=C(C=C5)O)O)O)COC(=O)CC(=O)O)O)O)O)O)O
InChI
InChI=1S/C29H30O17/c30-12-3-1-11(2-4-12)26-18(7-14-15(32)5-13(31)6-17(14)43-26)44-29-27(46-28-25(40)22(37)16(33)9-42-28)24(39)23(38)19(45-29)10-41-21(36)8-20(34)35/h1-7,16,19,22-25,27-29,33,37-40H,8-10H2,(H3-,30,31,32,34,35)/p+1/t16-,19-,22+,23+,24+,25-,27-,28+,29-/m1/s1
InChIKey
OABKSQGALJKHFZ-XBTJVSBSSA-O
Compound name
3-[[(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]methoxy]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

651.1561 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.16338 243.0
[M+Na]+ 674.14532 247.3
[M-H]- 650.14882 239.6
[M+NH4]+ 669.18992 245.5
[M+K]+ 690.11926 242.9
[M+H-H2O]+ 634.15336 235.6
[M+HCOO]- 696.15430 247.3
[M+CH3COO]- 710.16995 251.1
[M+Na-2H]- 672.13077 268.1
[M]+ 651.15555 266.1
[M]- 651.15665 266.1
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.