CID 101921702

(2r,3r,4r,5r,6s)-2-[[(2r,3s,4s,5r,6s)-6-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

Structural Information

Molecular Formula
C32H39O20
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[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)O)O)O)O
InChI
InChI=1S/C32H38O20/c1-9-20(38)24(42)27(45)30(48-9)47-8-19-23(41)25(43)29(52-31-26(44)22(40)16(37)7-46-31)32(51-19)50-18-6-12-13(34)4-11(33)5-17(12)49-28(18)10-2-14(35)21(39)15(36)3-10/h2-6,9,16,19-20,22-27,29-32,37-38,40-45H,7-8H2,1H3,(H4-,33,34,35,36,39)/p+1/t9-,16+,19+,20-,22-,23+,24+,25-,26+,27+,29+,30+,31-,32+/m0/s1
InChIKey
WEXMBFDTPSZAAO-JMTFCGBESA-O
Compound name
(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

743.2035 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.21078 254.2
[M+Na]+ 766.19272 259.4
[M-H]- 742.19622 249.8
[M+NH4]+ 761.23732 257.0
[M+K]+ 782.16666 256.9
[M+H-H2O]+ 726.20076 252.5
[M+HCOO]- 788.20170 258.5
[M+CH3COO]- 802.21735 262.0
[M+Na-2H]- 764.17817 282.3
[M]+ 743.20295 274.7
[M]- 743.20405 274.7
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.