CID 451671

125343-12-6

Structural Information

Molecular Formula
C42H68O17S
SMILES
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)(C)COS(=O)(=O)O)O
InChI
InChI=1S/C42H68O17S/c1-37(2)13-15-42(36(51)59-35-33(50)31(48)29(46)24(58-35)19-55-34-32(49)30(47)28(45)23(18-43)57-34)16-14-40(5)21(22(42)17-37)7-8-26-38(3)11-10-27(44)39(4,20-56-60(52,53)54)25(38)9-12-41(26,40)6/h7,22-35,43-50H,8-20H2,1-6H3,(H,52,53,54)/t22-,23+,24+,25+,26+,27-,28+,29+,30-,31-,32+,33+,34+,35-,38-,39-,40+,41+,42-/m0/s1
InChIKey
ISVLTJCZXCCTMI-RTQWZQBFSA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-(sulfooxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

876.4177 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 877.42498 277.9
[M+Na]+ 899.40692 281.4
[M-H]- 875.41042 273.9
[M+NH4]+ 894.45152 278.4
[M+K]+ 915.38086 269.7
[M+H-H2O]+ 859.41496 269.6
[M+HCOO]- 921.41590 279.6
[M+CH3COO]- 935.43155 282.6
[M+Na-2H]- 897.39237 300.8
[M]+ 876.41715 283.0
[M]- 876.41825 283.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.