CID 15736674

Verbascoside a

Structural Information

Molecular Formula
C31H40O16
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)OC(=O)/C=C/C6=CC=C(C=C6)OC
InChI
InChI=1S/C31H40O16/c1-13-25(44-18(34)8-5-14-3-6-15(40-2)7-4-14)22(37)24(39)29(42-13)45-26-16-9-10-41-28(19(16)31(12-33)27(26)47-31)46-30-23(38)21(36)20(35)17(11-32)43-30/h3-10,13,16-17,19-30,32-33,35-39H,11-12H2,1-2H3/b8-5+/t13-,16+,17+,19+,20+,21-,22-,23+,24+,25-,26-,27-,28-,29-,30-,31+/m0/s1
InChIKey
RTCISXKUWWQSRF-FKGKEHBJSA-N
Compound name
[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

9
Patents

668.2316 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.238876 231.9
[M+Na]+ 691.220818 235.3
[M-H]- 667.224324 228.4
[M+NH4]+ 686.265423 233.2
[M+K]+ 707.194758 235.1
[M+H-H2O]+ 651.228860 224.0
[M+HCOO]- 713.229801 235.2
[M+CH3COO]- 727.245451 239.2
[M+Na-2H]- 689.206266 253.5
[M]+ 668.23105142 236.5
[M]- 668.23214858 236.5
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

patents stripe