CID 42607569

Okanin 4'-gentiobioside

Structural Information

Molecular Formula
C27H32O16
SMILES
C1=CC(=C(C=C1/C=C/C(=O)C2=C(C(=C(C=C2)O[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C27H32O16/c28-8-16-20(34)22(36)24(38)26(42-16)40-9-17-21(35)23(37)25(39)27(43-17)41-15-6-3-11(18(32)19(15)33)12(29)4-1-10-2-5-13(30)14(31)7-10/h1-7,16-17,20-28,30-39H,8-9H2/b4-1+/t16-,17-,20-,21-,22-,23-,24-,25-,26-,27-/m1/s1
InChIKey
RSIUIFIIPQHJPT-GXPKAAGFSA-N
Compound name
(E)-3-(3,4-dihydroxyphenyl)-1-[2,3-dihydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

612.169 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.17628 231.8
[M+Na]+ 635.15822 234.9
[M-H]- 611.16172 227.6
[M+NH4]+ 630.20282 232.7
[M+K]+ 651.13216 230.6
[M+H-H2O]+ 595.16626 221.6
[M+HCOO]- 657.16720 234.7
[M+CH3COO]- 671.18285 238.9
[M+Na-2H]- 633.14367 255.4
[M]+ 612.16845 238.4
[M]- 612.16955 238.4
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.