CID 122706424

O-methyl-4-o-[2,4-di-o-methyl-alpha-l-fucopyranosyl-(1->3)-alpha-l-rhamnopyranosyl-(1->3)-2-o-methyl-alpha-l-rhamnopyranosyl]-hydroxybenzoate

Structural Information

Molecular Formula
C29H44O15
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]([C@@H]2OC)OC3=CC=C(C=C3)C(=O)OC)C)O)O)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)OC)O)OC)O
InChI
InChI=1S/C29H44O15/c1-12-17(30)22(43-28-24(36-5)19(32)21(35-4)14(3)41-28)20(33)27(39-12)44-23-18(31)13(2)40-29(25(23)37-6)42-16-10-8-15(9-11-16)26(34)38-7/h8-14,17-25,27-33H,1-7H3/t12-,13-,14-,17-,18-,19+,20+,21+,22+,23+,24-,25+,27-,28-,29-/m0/s1
InChIKey
CUUUTFCDEUGWHT-UCJRHUJRSA-N
Compound name
methyl 4-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-[(2S,3S,4R,5S,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

632.268 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.27528 250.9
[M+Na]+ 655.25722 252.3
[M-H]- 631.26072 246.0
[M+NH4]+ 650.30182 250.9
[M+K]+ 671.23116 246.1
[M+H-H2O]+ 615.26526 242.6
[M+HCOO]- 677.26620 252.6
[M+CH3COO]- 691.28185 268.2
[M+Na-2H]- 653.24267 274.8
[M]+ 632.26745 255.1
[M]- 632.26855 255.1
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

No patent data available for this compound.