CID 131753039

Acutoside c

Structural Information

Molecular Formula
C58H94O26
SMILES
CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC5(C(=CCC6C5(CCC7C6(CCC(C7(C)C)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C3CC(C(C4)O)(C)C)C)O)O)O)O)OC1C(C(C(CO1)O)O)O
InChI
InChI=1S/C58H94O26/c1-23-44(81-47-41(71)34(64)26(61)21-75-47)40(70)43(73)48(77-23)82-45-35(65)27(62)22-76-50(45)84-52(74)58-16-15-56(7)24(25(58)17-53(2,3)32(63)18-58)9-10-31-55(6)13-12-33(54(4,5)30(55)11-14-57(31,56)8)80-51-46(39(69)37(67)29(20-60)79-51)83-49-42(72)38(68)36(66)28(19-59)78-49/h9,23,25-51,59-73H,10-22H2,1-8H3
InChIKey
YPIXJXFNNXQYKL-UHFFFAOYSA-N
Compound name
[3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1206.6034 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1207.6107 347.3
[M+Na]+ 1229.5926 349.4
[M-H]- 1205.5961 343.9
[M+NH4]+ 1224.6372 347.7
[M+K]+ 1245.5666 341.3
[M+H-H2O]+ 1189.6007 347.4
[M+HCOO]- 1251.6016 347.2
[M+CH3COO]- 1265.6173 348.4
[M+Na-2H]- 1227.5781 374.6
[M]+ 1206.6029 349.3
[M]- 1206.6039 349.3
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.