CID 14827922

134361-69-6

Structural Information

Molecular Formula
C56H82O21
SMILES
CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C(=O)OC7C(C(C(CO7)O)OC8C(C(C(C(O8)CO)O)O)O)OC(=O)CCC9=CC=C(C=C9)O)C
InChI
InChI=1S/C56H82O21/c1-51(2)20-21-56(50(70)77-49-45(74-36(61)15-10-26-8-11-27(58)12-9-26)43(30(59)25-71-49)75-47-41(66)38(63)37(62)31(24-57)72-47)29(22-51)28-13-14-33-53(5)18-17-35(73-48-42(67)39(64)40(65)44(76-48)46(68)69)52(3,4)32(53)16-19-54(33,6)55(28,7)23-34(56)60/h8-9,11-13,29-35,37-45,47-49,57-60,62-67H,10,14-25H2,1-7H3,(H,68,69)
InChIKey
GDOFBGFEZUPKAG-UHFFFAOYSA-N
Compound name
3,4,5-trihydroxy-6-[[8-hydroxy-8a-[5-hydroxy-3-[3-(4-hydroxyphenyl)propanoyloxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

1090.5349 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1091.5422 334.3
[M+Na]+ 1113.5241 336.4
[M-H]- 1089.5276 332.4
[M+NH4]+ 1108.5687 334.8
[M+K]+ 1129.4981 325.0
[M+H-H2O]+ 1073.5322 326.2
[M+HCOO]- 1135.5331 334.7
[M+CH3COO]- 1149.5488 336.3
[M+Na-2H]- 1111.5096 359.1
[M]+ 1090.5344 341.9
[M]- 1090.5354 341.9
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