CID 21630042

Linarin 4'''-acetate

Structural Information

Molecular Formula
C30H34O15
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)O)O)O)O)O)OC(=O)C
InChI
InChI=1S/C30H34O15/c1-12-28(42-13(2)31)25(36)27(38)29(41-12)40-11-21-23(34)24(35)26(37)30(45-21)43-16-8-17(32)22-18(33)10-19(44-20(22)9-16)14-4-6-15(39-3)7-5-14/h4-10,12,21,23-30,32,34-38H,11H2,1-3H3/t12-,21+,23+,24-,25-,26+,27+,28-,29+,30+/m0/s1
InChIKey
QZOBONFUOPKXNI-SPTABNQFSA-N
Compound name
[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

634.18976 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.19704 246.5
[M+Na]+ 657.17898 250.0
[M-H]- 633.18248 243.2
[M+NH4]+ 652.22358 247.9
[M+K]+ 673.15292 243.9
[M+H-H2O]+ 617.18702 238.0
[M+HCOO]- 679.18796 249.7
[M+CH3COO]- 693.20361 265.5
[M+Na-2H]- 655.16443 269.4
[M]+ 634.18921 258.0
[M]- 634.19031 258.0
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.