CID 101158985

[4-[8-[(2s,3r,4s,5r)-4,5-dihydroxy-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-4-oxochromen-2-yl]-2-methoxyphenyl] acetate

Structural Information

Molecular Formula
C29H32O16
SMILES
CC(=O)OC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC
InChI
InChI=1S/C29H32O16/c1-10(31)42-16-4-3-11(5-18(16)40-2)17-7-14(34)20-12(32)6-13(33)21(26(20)43-17)27-28(22(36)15(35)9-41-27)45-29-25(39)24(38)23(37)19(8-30)44-29/h3-7,15,19,22-25,27-30,32-33,35-39H,8-9H2,1-2H3/t15-,19-,22+,23-,24+,25-,27+,28-,29+/m1/s1
InChIKey
QDFWFXXLFSJUMJ-NNWVIFJUSA-N
Compound name
[4-[8-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-4-oxochromen-2-yl]-2-methoxyphenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

636.169 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.17628 243.1
[M+Na]+ 659.15822 246.5
[M-H]- 635.16172 239.8
[M+NH4]+ 654.20282 244.6
[M+K]+ 675.13216 241.5
[M+H-H2O]+ 619.16626 235.4
[M+HCOO]- 681.16720 246.4
[M+CH3COO]- 695.18285 250.3
[M+Na-2H]- 657.14367 266.5
[M]+ 636.16845 254.1
[M]- 636.16955 254.1
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.