CID 72302

Schembl312614

Structural Information

Molecular Formula
C34H42O14
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)COC2=C(OC3=C(C2=O)C=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)OC)O)O)O
InChI
InChI=1S/C34H42O14/c1-15(2)5-10-19-21(46-34-30(42)29(41)26(38)22(13-35)47-34)12-11-20-25(37)33(44-14-23-27(39)28(40)24(36)16(3)45-23)31(48-32(19)20)17-6-8-18(43-4)9-7-17/h5-9,11-12,16,22-24,26-30,34-36,38-42H,10,13-14H2,1-4H3/t16-,22+,23-,24-,26+,27-,28+,29-,30+,34+/m0/s1
InChIKey
HFQPKOQLZSCHPI-HATIIQGLSA-N
Compound name
2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4524
Patents

674.25745 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.26473 253.0
[M+Na]+ 697.24667 257.2
[M-H]- 673.25017 250.0
[M+NH4]+ 692.29127 254.8
[M+K]+ 713.22061 250.8
[M+H-H2O]+ 657.25471 244.6
[M+HCOO]- 719.25565 256.4
[M+CH3COO]- 733.27130 260.1
[M+Na-2H]- 695.23212 277.4
[M]+ 674.25690 266.1
[M]- 674.25800 266.1
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

No patent data available for this compound.