CID 471121

Rabdosiin

Structural Information

Molecular Formula
C36H30O16
SMILES
C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)[C@H]2[C@@H](C3=CC(=C(C=C3C=C2C(=O)O[C@H](CC4=CC(=C(C=C4)O)O)C(=O)O)O)O)C5=CC(=C(C=C5)O)O)O)O
InChI
InChI=1S/C36H30O16/c37-21-4-1-15(7-24(21)40)9-29(33(45)46)51-35(49)20-11-18-13-27(43)28(44)14-19(18)31(17-3-6-23(39)26(42)12-17)32(20)36(50)52-30(34(47)48)10-16-2-5-22(38)25(41)8-16/h1-8,11-14,29-32,37-44H,9-10H2,(H,45,46)(H,47,48)/t29-,30-,31-,32-/m1/s1
InChIKey
VKWZFIDWHLCPHJ-SEVDZJIVSA-N
Compound name
(2R)-2-[(1R,2S)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-1,2-dihydronaphthalene-2-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

19
Patents

718.1534 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.16068 245.5
[M+Na]+ 741.14262 252.0
[M-H]- 717.14612 248.9
[M+NH4]+ 736.18722 249.4
[M+K]+ 757.11656 241.1
[M+H-H2O]+ 701.15066 227.9
[M+HCOO]- 763.15160 251.0
[M+CH3COO]- 777.16725 254.6
[M+Na-2H]- 739.12807 269.4
[M]+ 718.15285 271.4
[M]- 718.15395 271.4
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