CID 73818237

Majonoside r1

Structural Information

Molecular Formula
C42H72O15
SMILES
CC1(C(CCC2(C1C(CC3(C2CC(C4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)O)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)O)C
InChI
InChI=1S/C42H72O15/c1-37(2)25(46)10-12-39(5)24-15-20(45)27-19(42(8)14-11-26(57-42)38(3,4)52)9-13-40(27,6)41(24,7)16-21(34(37)39)53-36-33(31(50)29(48)23(18-44)55-36)56-35-32(51)30(49)28(47)22(17-43)54-35/h19-36,43-52H,9-18H2,1-8H3
InChIKey
TVWNWTCNFUZDDJ-UHFFFAOYSA-N
Compound name
2-[2-[[3,12-dihydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

816.4871 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.49438 269.4
[M+Na]+ 839.47632 266.4
[M+NH4]+ 834.52092 267.4
[M+K]+ 855.45026 273.7
[M-H]- 815.47982 261.1
[M+Na-2H]- 837.46177 278.7
[M]+ 816.48655 265.9
[M]- 816.48765 265.9
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