CID 131751192

Az i

Structural Information

Molecular Formula
C48H74O18
SMILES
CC1=C(C(=O)CC(O1)OC2CC(CC3C2(CCC4(C3=CCC5C4(CCC6C5(CCC(C6(C)CO)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)C(=O)O)(C)C)O
InChI
InChI=1S/C48H74O18/c1-22-33(53)25(52)16-32(61-22)64-31-18-43(2,3)17-24-23-8-9-29-44(4)12-11-30(45(5,21-51)28(44)10-13-47(29,7)46(23,6)14-15-48(24,31)42(59)60)65-41-39(37(57)35(55)27(20-50)63-41)66-40-38(58)36(56)34(54)26(19-49)62-40/h8,24,26-32,34-41,49-51,53-58H,9-21H2,1-7H3,(H,59,60)
InChIKey
XLEIKFRILRTCIS-UHFFFAOYSA-N
Compound name
10-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-4-[(5-hydroxy-6-methyl-4-oxo-2,3-dihydropyran-2-yl)oxy]-2,2,6a,6b,9,12a-hexamethyl-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

938.4875 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 939.49478 296.5
[M+Na]+ 961.47672 292.5
[M+NH4]+ 956.52132 294.7
[M+K]+ 977.45066 300.9
[M-H]- 937.48022 289.2
[M+Na-2H]- 959.46217 313.7
[M]+ 938.48695 293.5
[M]- 938.48805 293.5
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