CID 131752672

6-[[4,4,6a,6b,11,12,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1h-picen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Structural Information

Molecular Formula
C42H66O14
SMILES
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C2C1C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O
InChI
InChI=1S/C42H66O14/c1-19-10-15-42(37(52)56-35-31(48)28(45)27(44)22(18-43)53-35)17-16-40(6)21(26(42)20(19)2)8-9-24-39(5)13-12-25(38(3,4)23(39)11-14-41(24,40)7)54-36-32(49)29(46)30(47)33(55-36)34(50)51/h8,19-20,22-33,35-36,43-49H,9-18H2,1-7H3,(H,50,51)
InChIKey
HLVIRJDEEXUEKR-UHFFFAOYSA-N
Compound name
6-[[4,4,6a,6b,11,12,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

794.44525 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.45253 280.7
[M+Na]+ 817.43447 282.7
[M-H]- 793.43797 275.9
[M+NH4]+ 812.47907 280.6
[M+K]+ 833.40841 273.0
[M+H-H2O]+ 777.44251 271.2
[M+HCOO]- 839.44345 281.8
[M+CH3COO]- 853.45910 284.9
[M+Na-2H]- 815.41992 304.4
[M]+ 794.44470 285.9
[M]- 794.44580 285.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.