CID 5281690

Qxrg

Structural Information

Molecular Formula
C32H38O20
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=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)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/c1-9-19(38)23(42)26(45)30(48-9)47-8-17-21(40)24(43)29(52-31-25(44)20(39)15(37)7-46-31)32(50-17)51-28-22(41)18-14(36)5-11(33)6-16(18)49-27(28)10-2-3-12(34)13(35)4-10/h2-6,9,15,17,19-21,23-26,29-40,42-45H,7-8H2,1H3/t9-,15+,17+,19-,20-,21+,23+,24-,25+,26+,29+,30+,31-,32-/m0/s1
InChIKey
RLTNQOUWXZXZCS-VMMUDTPISA-N
Compound name
2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

742.1956 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.20288 257.0
[M+Na]+ 765.18482 260.1
[M-H]- 741.18832 253.1
[M+NH4]+ 760.22942 258.5
[M+K]+ 781.15876 257.7
[M+H-H2O]+ 725.19286 253.8
[M+HCOO]- 787.19380 259.9
[M+CH3COO]- 801.20945 263.4
[M+Na-2H]- 763.17027 282.6
[M]+ 742.19505 265.8
[M]- 742.19615 265.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe