CID 14431925

Medicoside h

Structural Information

Molecular Formula
C47H74O19
SMILES
CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4)C)(CCC7C6(CC(C(C7(C)C(=O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)(C)C)O)O)O)O)O
InChI
InChI=1S/C47H74O19/c1-20-28(51)31(54)33(56)37(62-20)64-35-29(52)24(50)19-61-39(35)66-41(60)47-14-12-42(2,3)16-22(47)21-8-9-26-43(4)17-23(49)36(65-38-34(57)32(55)30(53)25(18-48)63-38)46(7,40(58)59)27(43)10-11-45(26,6)44(21,5)13-15-47/h8,20,22-39,48-57H,9-19H2,1-7H3,(H,58,59)
InChIKey
HLNPLLKKVMGOKC-UHFFFAOYSA-N
Compound name
8a-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxycarbonyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

942.4824 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 943.48968 306.9
[M+Na]+ 965.47162 308.0
[M-H]- 941.47512 302.6
[M+NH4]+ 960.51622 306.6
[M+K]+ 981.44556 298.8
[M+H-H2O]+ 925.47966 300.4
[M+HCOO]- 987.48060 307.2
[M+CH3COO]- 1001.4963 309.5
[M+Na-2H]- 963.45707 331.4
[M]+ 942.48185 310.0
[M]- 942.48295 310.0
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