CID 91819873

Dalpatein glycoside

Structural Information

Molecular Formula
C29H32O16
SMILES
COC1=CC2=C(C=C1C3=COC4=CC(=C(C=C4C3=O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](O5)CO[C@H]6[C@@H]([C@](CO6)(CO)O)O)O)O)O)OCO2
InChI
InChI=1S/C29H32O16/c1-37-15-5-19-18(42-11-43-19)3-12(15)14-7-39-16-6-20(17(38-2)4-13(16)22(14)31)44-27-25(34)24(33)23(32)21(45-27)8-40-28-26(35)29(36,9-30)10-41-28/h3-7,21,23-28,30,32-36H,8-11H2,1-2H3/t21-,23+,24-,25+,26-,27+,28+,29+/m0/s1
InChIKey
KAZTVTFKDLJVBH-RXHUWYBMSA-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-(6-methoxy-1,3-benzodioxol-5-yl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

636.169 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.17628 241.9
[M+Na]+ 659.15822 242.5
[M+NH4]+ 654.20282 241.3
[M+K]+ 675.13216 248.7
[M-H]- 635.16172 235.3
[M+Na-2H]- 657.14367 253.8
[M]+ 636.16845 239.5
[M]- 636.16955 239.5
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.