CID 91820450

Dalnigrein glycoside

Structural Information

Molecular Formula
C30H36O16
SMILES
COC1=CC(=C(C=C1C2=COC3=CC(=C(C=C3C2=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CO[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O)O)OC)OC
InChI
InChI=1S/C30H36O16/c1-38-16-7-20(41-4)18(39-2)5-13(16)15-9-42-17-8-21(19(40-3)6-14(17)23(15)32)45-28-26(35)25(34)24(33)22(46-28)10-43-29-27(36)30(37,11-31)12-44-29/h5-9,22,24-29,31,33-37H,10-12H2,1-4H3/t22-,24+,25-,26+,27-,28+,29+,30+/m0/s1
InChIKey
OBZQFWQGMXWKEI-FNVGUSKRSA-N
Compound name
7-[(2S,3R,4S,5S,6S)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

652.2003 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.20758 244.9
[M+Na]+ 675.18952 249.6
[M-H]- 651.19302 242.8
[M+NH4]+ 670.23412 246.9
[M+K]+ 691.16346 245.9
[M+H-H2O]+ 635.19756 237.1
[M+HCOO]- 697.19850 248.6
[M+CH3COO]- 711.21415 252.4
[M+Na-2H]- 673.17497 264.1
[M]+ 652.19975 253.1
[M]- 652.20085 253.1
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

No patent data available for this compound.