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]+ 767.49404 277.3
[M+Na]+ 789.47598 280.4
[M-H]- 765.47948 271.1
[M+NH4]+ 784.52058 277.1
[M+K]+ 805.44992 270.1
[M+H-H2O]+ 749.48402 268.0
[M+HCOO]- 811.48496 278.4
[M+CH3COO]- 825.50061 281.4
[M+Na-2H]- 787.46143 299.8
[M]+ 766.48621 279.8
[M]- 766.48731 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.