CID 14730446

Stellarin 2

Structural Information

Molecular Formula
C28H32O16
SMILES
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
InChI
InChI=1S/C28H32O16/c1-41-12-4-8(2-3-9(12)31)11-5-10(32)15-20(35)16(27-24(39)22(37)18(33)13(6-29)43-27)21(36)17(26(15)42-11)28-25(40)23(38)19(34)14(7-30)44-28/h2-5,13-14,18-19,22-25,27-31,33-40H,6-7H2,1H3/t13-,14-,18-,19-,22+,23+,24-,25-,27+,28+/m1/s1
InChIKey
AXXQQGBQPBSIBA-BPZUQCIGSA-N
Compound name
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.169 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.17628 236.5
[M+Na]+ 647.15822 240.8
[M-H]- 623.16172 232.4
[M+NH4]+ 642.20282 238.2
[M+K]+ 663.13216 237.1
[M+H-H2O]+ 607.16626 230.4
[M+HCOO]- 669.16720 240.1
[M+CH3COO]- 683.18285 244.1
[M+Na-2H]- 645.14367 260.9
[M]+ 624.16845 246.3
[M]- 624.16955 246.3
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.