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 243.9
[M+Na]+ 659.15822 246.4
[M-H]- 635.16172 241.9
[M+NH4]+ 654.20282 245.9
[M+K]+ 675.13216 251.4
[M+H-H2O]+ 619.16626 240.2
[M+HCOO]- 681.16720 247.5
[M+CH3COO]- 695.18285 251.2
[M+Na-2H]- 657.14367 259.9
[M]+ 636.16845 251.5
[M]- 636.16955 251.5
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.