CID 452868

134250-17-2

Structural Information

Molecular Formula
C42H70O12
SMILES
C[C@]12CC[C@](C[C@H]1C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)(C)CO
InChI
InChI=1S/C42H70O12/c1-37(2)26-10-13-42(7)27(9-8-22-23-18-38(3,21-45)14-15-39(23,4)16-17-41(22,42)6)40(26,5)12-11-28(37)53-36-34(32(49)30(47)25(20-44)52-36)54-35-33(50)31(48)29(46)24(19-43)51-35/h8,23-36,43-50H,9-21H2,1-7H3/t23-,24+,25+,26-,27+,28-,29+,30+,31-,32-,33+,34+,35-,36+,38-,39+,40-,41+,42+/m0/s1
InChIKey
QLHJFKCTLQQACH-OJMHWDRPSA-N
Compound name
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-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
1
Annotation Hits

1
References

0
Patents

766.48676 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.494036 277.3
[M+Na]+ 789.475978 280.4
[M-H]- 765.479484 271.1
[M+NH4]+ 784.520583 277.1
[M+K]+ 805.449918 270.1
[M+H-H2O]+ 749.484020 268.0
[M+HCOO]- 811.484961 278.4
[M+CH3COO]- 825.500611 281.4
[M+Na-2H]- 787.461426 299.8
[M]+ 766.48621142 279.8
[M]- 766.48730858 279.8
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.