CID 14779979

Medicoside c

Structural Information

Molecular Formula
C46H74O17
SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(CO8)O)O)O)C)C)C2C1)C)C(=O)O)C
InChI
InChI=1S/C46H74O17/c1-41(2)13-15-46(40(56)57)16-14-44(5)22(23(46)17-41)7-8-28-42(3)11-10-29(43(4,21-48)27(42)9-12-45(28,44)6)61-38-35(31(52)25(50)20-59-38)63-39-36(33(54)32(53)26(18-47)60-39)62-37-34(55)30(51)24(49)19-58-37/h7,23-39,47-55H,8-21H2,1-6H3,(H,56,57)
InChIKey
NMFXQSHZSKXLRM-UHFFFAOYSA-N
Compound name
10-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-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

898.4926 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 899.49988 292.6
[M+Na]+ 921.48182 288.4
[M+NH4]+ 916.52642 290.6
[M+K]+ 937.45576 296.7
[M-H]- 897.48532 284.8
[M+Na-2H]- 919.46727 308.8
[M]+ 898.49205 289.4
[M]- 898.49315 289.4
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.