CID 11606086

Rosmarinyl glucoside

Structural Information

Molecular Formula
C24H26O13
SMILES
C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C24H26O13/c25-10-18-20(30)21(31)22(32)24(37-18)36-16-5-2-12(8-15(16)28)9-17(23(33)34)35-19(29)6-3-11-1-4-13(26)14(27)7-11/h1-8,17-18,20-22,24-28,30-32H,9-10H2,(H,33,34)/b6-3+/t17-,18-,20-,21+,22-,24-/m1/s1
InChIKey
GBPUVZAXOLYUDN-PRFRQLEPSA-N
Compound name
(2R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

522.1373 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.14458 216.6
[M+Na]+ 545.12652 221.9
[M+NH4]+ 540.17112 214.7
[M+K]+ 561.10046 224.1
[M-H]- 521.13002 214.6
[M+Na-2H]- 543.11197 213.4
[M]+ 522.13675 215.8
[M]- 522.13785 215.8
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