CID 11968306

Schembl24527547

Structural Information

Molecular Formula
C27H32O15
SMILES
COC1=C(C=CC(=C1)C2CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O
InChI
InChI=1S/C27H32O15/c1-37-17-4-11(2-3-13(17)30)16-7-15(32)20-14(31)5-12(6-18(20)40-16)39-25-23(22(34)21(33)19(8-28)41-25)42-26-24(35)27(36,9-29)10-38-26/h2-6,16,19,21-26,28-31,33-36H,7-10H2,1H3/t16?,19-,21-,22+,23-,24+,25-,26+,27-/m1/s1
InChIKey
BYALYZGUSBVZQP-JTMXOKNDSA-N
Compound name
7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

596.17413 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.18141 233.6
[M+Na]+ 619.16335 236.9
[M-H]- 595.16685 229.7
[M+NH4]+ 614.20795 234.8
[M+K]+ 635.13729 236.4
[M+H-H2O]+ 579.17139 225.4
[M+HCOO]- 641.17233 236.7
[M+CH3COO]- 655.18798 240.8
[M+Na-2H]- 617.14880 252.8
[M]+ 596.17358 238.7
[M]- 596.17468 238.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe