CID 122179355

Ciparasin p

Structural Information

Molecular Formula
C39H54O16
SMILES
CCC(C)C(C(=O)O[C@H]1[C@@H]([C@@H](C(=C2[C@@]1([C@@H](C[C@H]2O)C3=COC=C3)C)COC)[C@]4([C@H](CC(=O)O[C@]([C@@H]4CC(=O)OC)(C)COC(=O)C)OC(=O)C)C)OC=O)O
InChI
InChI=1S/C39H54O16/c1-10-20(2)33(46)36(47)54-35-34(52-19-40)32(24(17-48-8)31-26(43)13-25(38(31,35)6)23-11-12-50-16-23)39(7)27(14-29(44)49-9)37(5,18-51-21(3)41)55-30(45)15-28(39)53-22(4)42/h11-12,16,19-20,25-28,32-35,43,46H,10,13-15,17-18H2,1-9H3/t20?,25-,26+,27-,28-,32+,33?,34+,35-,37+,38-,39+/m0/s1
InChIKey
BSFJETRYHFLUBE-XVZYNQNKSA-N
Compound name
[(1R,3S,3aS,4R,5R,6S)-6-[(2S,3R,4R,5S)-5-acetyloxy-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-formyloxy-3-(furan-3-yl)-1-hydroxy-7-(methoxymethyl)-3a-methyl-1,2,3,4,5,6-hexahydroinden-4-yl] 2-hydroxy-3-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

778.3412 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.34848 237.8
[M+Na]+ 801.33042 234.6
[M-H]- 777.33392 238.7
[M+NH4]+ 796.37502 237.0
[M+K]+ 817.30436 220.1
[M+H-H2O]+ 761.33846 222.1
[M+HCOO]- 823.33940 238.9
[M+CH3COO]- 837.35505 286.8
[M+Na-2H]- 799.31587 255.3
[M]+ 778.34065 246.4
[M]- 778.34175 246.4
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.