CID 11954209

Chebi:79985

Structural Information

Molecular Formula
C27H32O12
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=CC4=C(C=C3)C(=O)CC(O4)C5=CC=CC=C5)CO)O)O)O)O)O
InChI
InChI=1S/C27H32O12/c1-12-20(30)22(32)24(34)26(35-12)39-25-23(33)21(31)19(11-28)38-27(25)36-14-7-8-15-16(29)10-17(37-18(15)9-14)13-5-3-2-4-6-13/h2-9,12,17,19-28,30-34H,10-11H2,1H3/t12-,17?,19+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
InChIKey
NGCDNNXVUMHGTD-UJZKHPIGSA-N
Compound name
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-2-phenyl-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.1894 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.196676 229.3
[M+Na]+ 571.178618 230.7
[M-H]- 547.182124 236.3
[M+NH4]+ 566.223223 226.1
[M+K]+ 587.152558 233.1
[M+H-H2O]+ 531.186660 218.3
[M+HCOO]- 593.187601 229.4
[M+CH3COO]- 607.203251 246.5
[M+Na-2H]- 569.164066 224.5
[M]+ 548.18885142 228.0
[M]- 548.18994858 228.0
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

No patent data available for this compound.