CID 637072

(2s)-7-[(2s,3r,4s,5s,6r)-6-[[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one

Structural Information

Molecular Formula
C29H36O14
SMILES
CC1=C(C2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@](CO4)(CO)O)O)O)O)O)C)O[C@@H](CC2=O)C5=CC=C(C=C5)OC)O
InChI
InChI=1S/C29H36O14/c1-12-20(32)19-16(31)8-17(14-4-6-15(38-3)7-5-14)41-25(19)13(2)24(12)43-27-23(35)22(34)21(33)18(42-27)9-39-28-26(36)29(37,10-30)11-40-28/h4-7,17-18,21-23,26-28,30,32-37H,8-11H2,1-3H3/t17-,18+,21+,22-,23+,26-,27-,28+,29+/m0/s1
InChIKey
SBEVOVWWSQLCJK-JOFSYXLSSA-N
Compound name
(2S)-7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

608.2105 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.21778 237.6
[M+Na]+ 631.19972 241.6
[M-H]- 607.20322 234.2
[M+NH4]+ 626.24432 239.1
[M+K]+ 647.17366 239.8
[M+H-H2O]+ 591.20776 229.5
[M+HCOO]- 653.20870 241.0
[M+CH3COO]- 667.22435 245.0
[M+Na-2H]- 629.18517 257.7
[M]+ 608.20995 244.2
[M]- 608.21105 244.2
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.