CID 11968881

42900-82-3

Structural Information

Molecular Formula
C27H30O17
SMILES
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)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/C27H30O17/c28-6-14-17(32)20(35)23(38)26(43-14)40-9-4-11(31)16-13(5-9)41-25(22(37)19(16)34)8-1-2-12(10(30)3-8)42-27-24(39)21(36)18(33)15(7-29)44-27/h1-5,14-15,17-18,20-21,23-24,26-33,35-39H,6-7H2/t14-,15-,17-,18-,20+,21+,23-,24-,26-,27-/m1/s1
InChIKey
QZXHFNCQMMUANB-UINLEYECSA-N
Compound name
3,5-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

25
Patents

626.1483 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.155576 236.3
[M+Na]+ 649.137518 239.9
[M-H]- 625.141024 231.8
[M+NH4]+ 644.182123 237.6
[M+K]+ 665.111458 236.8
[M+H-H2O]+ 609.145560 229.9
[M+HCOO]- 671.146501 239.6
[M+CH3COO]- 685.162151 243.6
[M+Na-2H]- 647.122966 259.7
[M]+ 626.14775142 244.6
[M]- 626.14884858 244.6
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