CID 16126794

Lmpk12110495

Structural Information

Molecular Formula
C27H30O15
SMILES
C[C@H]1[C@@H]([C@H]([C@H](C(O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O
InChI
InChI=1S/C27H30O15/c1-8-19(33)22(36)24(38)27(39-8)42-26-23(37)20(34)16(7-28)41-25(26)18-13(32)6-15-17(21(18)35)12(31)5-14(40-15)9-2-3-10(29)11(30)4-9/h2-6,8,16,19-20,22-30,32-38H,7H2,1H3/t8-,16+,19-,20+,22+,23-,24+,25-,26+,27?/m0/s1
InChIKey
IUYFTHKQEWZTHY-LQQQXCKLSA-N
Compound name
6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

37
Patents

594.15845 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.16573 232.8
[M+Na]+ 617.14767 237.0
[M-H]- 593.15117 228.4
[M+NH4]+ 612.19227 234.4
[M+K]+ 633.12161 233.3
[M+H-H2O]+ 577.15571 226.0
[M+HCOO]- 639.15665 236.4
[M+CH3COO]- 653.17230 240.5
[M+Na-2H]- 615.13312 256.6
[M]+ 594.15790 242.8
[M]- 594.15900 242.8
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