CID 434120

10-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Structural Information

Molecular Formula
C48H78O18
SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C2C1)C)C(=O)O)C
InChI
InChI=1S/C48H78O18/c1-43(2)14-16-48(42(59)60)17-15-46(6)22(23(48)18-43)8-9-28-45(5)12-11-29(44(3,4)27(45)10-13-47(28,46)7)64-41-38(66-40-36(58)34(56)31(53)25(20-50)62-40)37(32(54)26(21-51)63-41)65-39-35(57)33(55)30(52)24(19-49)61-39/h8,23-41,49-58H,9-21H2,1-7H3,(H,59,60)
InChIKey
OGKRHYLZKFTGGO-UHFFFAOYSA-N
Compound name
10-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

942.5188 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 943.52608 306.5
[M+Na]+ 965.50802 308.1
[M-H]- 941.51152 301.2
[M+NH4]+ 960.55262 306.1
[M+K]+ 981.48196 299.0
[M+H-H2O]+ 925.51606 300.2
[M+HCOO]- 987.51700 306.7
[M+CH3COO]- 1001.5327 309.1
[M+Na-2H]- 963.49347 330.9
[M]+ 942.51825 308.8
[M]- 942.51935 308.8
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.