CID 102147043

Schembl30045406

Structural Information

Molecular Formula
C27H30O16
SMILES
C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI
InChI=1S/C27H30O16/c28-6-15-19(33)22(36)24(38)26(41-15)18-11(32)5-14-17(21(18)35)10(31)4-13(40-14)8-1-2-12(9(30)3-8)42-27-25(39)23(37)20(34)16(7-29)43-27/h1-5,15-16,19-20,22-30,32-39H,6-7H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1
InChIKey
HVGLWBMWGLOBHA-KETMJRJWSA-N
Compound name
5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-6-[(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

2
Patents

610.1534 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.16068 233.8
[M+Na]+ 633.14262 237.7
[M-H]- 609.14612 229.3
[M+NH4]+ 628.18722 235.2
[M+K]+ 649.11656 234.6
[M+H-H2O]+ 593.15066 227.2
[M+HCOO]- 655.15160 237.2
[M+CH3COO]- 669.16725 241.3
[M+Na-2H]- 631.12807 257.5
[M]+ 610.15285 242.9
[M]- 610.15395 242.9
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

patents stripe