CID 442615

Lucenin-2

Structural Information

Molecular Formula
C27H30O16
SMILES
C1=CC(=C(C=C1C2=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)O
InChI
InChI=1S/C27H30O16/c28-5-12-17(33)21(37)23(39)26(42-12)15-19(35)14-10(32)4-11(7-1-2-8(30)9(31)3-7)41-25(14)16(20(15)36)27-24(40)22(38)18(34)13(6-29)43-27/h1-4,12-13,17-18,21-24,26-31,33-40H,5-6H2/t12-,13-,17-,18-,21+,22+,23-,24-,26+,27+/m1/s1
InChIKey
ZLPSOQFIIQIIAX-VQVVXJKKSA-N
Compound name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-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
3
Annotation Hits

5
References

99
Patents

610.1534 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.16068 232.4
[M+Na]+ 633.14262 236.6
[M-H]- 609.14612 228.0
[M+NH4]+ 628.18722 234.0
[M+K]+ 649.11656 233.6
[M+H-H2O]+ 593.15066 226.4
[M+HCOO]- 655.15160 236.0
[M+CH3COO]- 669.16725 240.1
[M+Na-2H]- 631.12807 256.8
[M]+ 610.15285 241.9
[M]- 610.15395 241.9
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