CID 100942583

[(2r,3r,4r,5r,6s)-2-[[(2r,3s,4s,5r,6s)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-methyloxan-3-yl] acetate

Structural Information

Molecular Formula
C29H33O15
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC=C(C=C5)O)O)O)O)O)O)OC(=O)C)O)O
InChI
InChI=1S/C29H32O15/c1-11-21(34)24(37)27(41-12(2)30)29(40-11)39-10-20-22(35)23(36)25(38)28(44-20)43-19-9-16-17(33)7-15(32)8-18(16)42-26(19)13-3-5-14(31)6-4-13/h3-9,11,20-25,27-29,34-38H,10H2,1-2H3,(H2-,31,32,33)/p+1/t11-,20+,21-,22+,23-,24+,25+,27+,28+,29+/m0/s1
InChIKey
NCPSRVVXVGOYED-JUMXXYSXSA-O
Compound name
[(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-methyloxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

621.18195 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.18923 240.9
[M+Na]+ 644.17117 246.4
[M-H]- 620.17467 236.9
[M+NH4]+ 639.21577 243.7
[M+K]+ 660.14511 241.1
[M+H-H2O]+ 604.17921 234.0
[M+HCOO]- 666.18015 245.5
[M+CH3COO]- 680.19580 252.2
[M+Na-2H]- 642.15662 266.2
[M]+ 621.18140 264.2
[M]- 621.18250 264.2
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.