CID 10077207

114482-86-9

Structural Information

Molecular Formula
C27H30O15
SMILES
C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O
InChI
InChI=1S/C27H30O15/c28-8-15-19(31)22(34)24(36)26(41-15)38-9-16-20(32)23(35)25(37)27(42-16)40-14-7-13-17(21(33)18(14)30)11(29)6-12(39-13)10-4-2-1-3-5-10/h1-7,15-16,19-20,22-28,30-37H,8-9H2/t15-,16-,19-,20-,22+,23+,24-,25-,26-,27-/m1/s1
InChIKey
HAYLVXFWJCKKDW-IJTBWITGSA-N
Compound name
5,6-dihydroxy-2-phenyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

33
Patents

594.15845 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.16573 234.5
[M+Na]+ 617.14767 238.1
[M-H]- 593.15117 229.7
[M+NH4]+ 612.19227 235.7
[M+K]+ 633.12161 234.6
[M+H-H2O]+ 577.15571 226.7
[M+HCOO]- 639.15665 237.7
[M+CH3COO]- 653.17230 241.8
[M+Na-2H]- 615.13312 257.0
[M]+ 594.15790 243.5
[M]- 594.15900 243.5
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