CID 146000576

(1r,2s,3r,7r,9s,12r,15r,18r)-13-(furan-3-yl)-4,6,6,12-tetramethyl-15-propan-2-yl-8,14,19,20-tetraoxahexacyclo[13.3.1.13,18.02,7.09,18.012,17]icos-4-ene-2,3,9-triol

Structural Information

Molecular Formula
C27H36O8
SMILES
CC1=CC([C@@H]2[C@]3([C@@]1(O[C@@]45[C@@H]3O[C@]6(CC4[C@@](CC[C@@]5(O2)O)(C(O6)C7=COC=C7)C)C(C)C)O)O)(C)C
InChI
InChI=1S/C27H36O8/c1-14(2)23-12-17-22(6,18(32-23)16-7-10-31-13-16)8-9-24(28)26(17)20(33-23)25(29)19(34-24)21(4,5)11-15(3)27(25,30)35-26/h7,10-11,13-14,17-20,28-30H,8-9,12H2,1-6H3/t17?,18?,19-,20-,22-,23-,24+,25+,26-,27-/m1/s1
InChIKey
BKRVMMXWAKTRME-UOFNQJIYSA-N
Compound name
(1R,2S,3R,7R,9S,12R,15R,18R)-13-(furan-3-yl)-4,6,6,12-tetramethyl-15-propan-2-yl-8,14,19,20-tetraoxahexacyclo[13.3.1.13,18.02,7.09,18.012,17]icos-4-ene-2,3,9-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.24103 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.24831 196.5
[M+Na]+ 511.23025 204.7
[M-H]- 487.23375 201.7
[M+NH4]+ 506.27485 216.6
[M+K]+ 527.20419 205.8
[M+H-H2O]+ 471.23829 189.0
[M+HCOO]- 533.23923 191.5
[M+CH3COO]- 547.25488 203.8
[M+Na-2H]- 509.21570 202.8
[M]+ 488.24048 203.4
[M]- 488.24158 203.4
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.