CID 451672

125343-11-5

Structural Information

Molecular Formula
C42H68O17S
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)COS(=O)(=O)O)O)C)C)[C@@H]2[C@H]1C)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
InChI
InChI=1S/C42H68O17S/c1-20-9-14-42(37(51)59-36-34(50)32(48)30(46)24(58-36)18-55-35-33(49)31(47)29(45)23(17-43)57-35)16-15-40(5)22(28(42)21(20)2)7-8-26-38(3)12-11-27(44)39(4,19-56-60(52,53)54)25(38)10-13-41(26,40)6/h7,20-21,23-36,43-50H,8-19H2,1-6H3,(H,52,53,54)/t20-,21+,23-,24-,25-,26-,27+,28+,29-,30-,31+,32+,33-,34-,35-,36+,38+,39+,40-,41-,42+/m1/s1
InChIKey
JHDRQQVCLPTAQB-WULYMSDJSA-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] (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,12a-hexamethyl-9-(sulfooxymethyl)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

876.4177 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 877.42498 278.9
[M+Na]+ 899.40692 282.4
[M-H]- 875.41042 274.6
[M+NH4]+ 894.45152 279.4
[M+K]+ 915.38086 271.7
[M+H-H2O]+ 859.41496 270.9
[M+HCOO]- 921.41590 280.6
[M+CH3COO]- 935.43155 283.6
[M+Na-2H]- 897.39237 302.3
[M]+ 876.41715 284.5
[M]- 876.41825 284.5
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.