CID 442454

Pinocembrin 7-rhamnosylglucoside

Structural Information

Molecular Formula
C27H32O13
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=CC=C5)O)CO)O)O)O)O)O
InChI
InChI=1S/C27H32O13/c1-11-20(31)22(33)24(35)26(36-11)40-25-23(34)21(32)18(10-28)39-27(25)37-13-7-14(29)19-15(30)9-16(38-17(19)8-13)12-5-3-2-4-6-12/h2-8,11,16,18,20-29,31-35H,9-10H2,1H3/t11-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
InChIKey
UVPBNPUZWAOBQX-AFUJZTQMSA-N
Compound name
(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-phenyl-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

564.18427 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.19155 233.8
[M+Na]+ 587.17349 236.5
[M-H]- 563.17699 228.0
[M+NH4]+ 582.21809 234.4
[M+K]+ 603.14743 233.3
[M+H-H2O]+ 547.18153 221.6
[M+HCOO]- 609.18247 236.4
[M+CH3COO]- 623.19812 249.6
[M+Na-2H]- 585.15894 256.3
[M]+ 564.18372 240.9
[M]- 564.18482 240.9
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