CID 101935953

Saniculoside r-1

Structural Information

Molecular Formula
C52H84O22
SMILES
CCC(C)C(=O)O[C@H]1[C@@H]([C@]2([C@@H](CC1(C)C)C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3([C@H]([C@H]2O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@@H]7[C@H]([C@@H]([C@@H](CO7)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)CO)O
InChI
InChI=1S/C52H84O22/c1-10-21(2)43(67)74-41-40(64)52(20-54)23(17-47(41,3)4)22-11-12-27-49(7)15-14-28(48(5,6)26(49)13-16-50(27,8)51(22,9)38(62)39(52)63)70-46-37(73-45-33(60)31(58)30(57)25(18-53)69-45)35(34(61)36(72-46)42(65)66)71-44-32(59)29(56)24(55)19-68-44/h11,21,23-41,44-46,53-64H,10,12-20H2,1-9H3,(H,65,66)/t21?,23-,24+,25+,26-,27+,28-,29+,30+,31-,32-,33+,34-,35-,36-,37+,38-,39+,40-,41-,44+,45-,46+,49-,50+,51-,52-/m0/s1
InChIKey
ARQLEOCMMPMRQH-ULDGSTSNSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8,9-trihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-(2-methylbutanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1060.5454 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1061.552676 325.2
[M+Na]+ 1083.534618 326.7
[M-H]- 1059.538124 322.6
[M+NH4]+ 1078.579223 325.3
[M+K]+ 1099.508558 316.3
[M+H-H2O]+ 1043.542660 319.8
[M+HCOO]- 1105.543601 325.5
[M+CH3COO]- 1119.559251 327.3
[M+Na-2H]- 1081.520066 351.6
[M]+ 1060.54485142 328.4
[M]- 1060.54594858 328.4
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

No patent data available for this compound.