CID 74376552

Talinumoside i

Structural Information

Molecular Formula
C43H66O16
SMILES
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)O)C)CC=C5C3(CCC6(C5CC(CC6)(C)C(=O)OC)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C
InChI
InChI=1S/C43H66O16/c1-38(2)23-10-13-42(6)24(40(23,4)12-11-25(38)57-35-31(50)28(47)29(48)32(58-35)33(51)52)9-8-20-21-18-39(3,36(53)55-7)14-16-43(21,17-15-41(20,42)5)37(54)59-34-30(49)27(46)26(45)22(19-44)56-34/h8,21-32,34-35,44-50H,9-19H2,1-7H3,(H,51,52)
InChIKey
MUEUOXPTUMGVJS-UHFFFAOYSA-N
Compound name
3,4,5-trihydroxy-6-[[11-methoxycarbonyl-4,4,6a,6b,11,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-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

0
Patents

838.43506 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.44234 287.8
[M+Na]+ 861.42428 288.9
[M-H]- 837.42778 284.1
[M+NH4]+ 856.46888 287.5
[M+K]+ 877.39822 277.8
[M+H-H2O]+ 821.43232 277.7
[M+HCOO]- 883.43326 288.6
[M+CH3COO]- 897.44891 291.4
[M+Na-2H]- 859.40973 310.8
[M]+ 838.43451 292.6
[M]- 838.43561 292.6
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.