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]+ 611.19704 237.5
[M+Na]+ 633.17898 240.8
[M-H]- 609.18248 233.8
[M+NH4]+ 628.22358 238.7
[M+K]+ 649.15292 239.6
[M+H-H2O]+ 593.18702 229.2
[M+HCOO]- 655.18796 240.5
[M+CH3COO]- 669.20361 244.5
[M+Na-2H]- 631.16443 256.6
[M]+ 610.18921 242.7
[M]- 610.19031 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.