CID 102056117

6-[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one

Structural Information

Molecular Formula
C29H34O15
SMILES
COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
InChI
InChI=1S/C29H34O15/c1-39-12-5-3-11(4-6-12)14-7-13(32)19-16(41-14)8-15(40-2)20(23(19)35)27-28(25(37)22(34)17(9-30)42-27)44-29-26(38)24(36)21(33)18(10-31)43-29/h3-8,17-18,21-22,24-31,33-38H,9-10H2,1-2H3/t17-,18-,21-,22-,24+,25+,26-,27+,28-,29+/m1/s1
InChIKey
NFERLOPAIHIYNM-AMXKIVMDSA-N
Compound name
6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

622.18976 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.19704 241.4
[M+Na]+ 645.17898 245.4
[M-H]- 621.18248 237.0
[M+NH4]+ 640.22358 242.8
[M+K]+ 661.15292 240.5
[M+H-H2O]+ 605.18702 233.9
[M+HCOO]- 667.18796 244.6
[M+CH3COO]- 681.20361 248.6
[M+Na-2H]- 643.16443 264.5
[M]+ 622.18921 251.1
[M]- 622.19031 251.1
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.