CID 10579610

Chembl2332106

Structural Information

Molecular Formula
C28H34O15
SMILES
COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O)OC)O
InChI
InChI=1S/C28H34O15/c1-37-13-6-14(31)21-15(32)8-17(40-19(21)7-13)12-3-4-16(18(5-12)38-2)41-26-24(23(34)22(33)20(9-29)42-26)43-27-25(35)28(36,10-30)11-39-27/h3-7,17,20,22-27,29-31,33-36H,8-11H2,1-2H3/t17-,20+,22+,23-,24+,25-,26+,27-,28+/m0/s1
InChIKey
ZCPYLKAFDGTUCY-ORQUSZKTSA-N
Compound name
(2S)-2-[4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxyphenyl]-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

610.18976 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.197036 237.5
[M+Na]+ 633.178978 240.8
[M-H]- 609.182484 233.8
[M+NH4]+ 628.223583 238.7
[M+K]+ 649.152918 239.6
[M+H-H2O]+ 593.187020 229.2
[M+HCOO]- 655.187961 240.5
[M+CH3COO]- 669.203611 244.5
[M+Na-2H]- 631.164426 256.6
[M]+ 610.18921142 242.7
[M]- 610.19030858 242.7
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.