CID 145999615

Entilin c

Structural Information

Molecular Formula
C28H38O8
SMILES
CC1=CC([C@@H]2[C@]3([C@@]1(O[C@@]45[C@@H]3O[C@]6(CC4[C@@](CC[C@@]5(O2)OC)(C(O6)C7=COC=C7)C)C(C)C)O)O)(C)C
InChI
InChI=1S/C28H38O8/c1-15(2)24-13-18-23(6,19(33-24)17-8-11-32-14-17)9-10-25(31-7)27(18)21(34-24)26(29)20(35-25)22(4,5)12-16(3)28(26,30)36-27/h8,11-12,14-15,18-21,29-30H,9-10,13H2,1-7H3/t18?,19?,20-,21-,23-,24-,25+,26+,27-,28-/m1/s1
InChIKey
KPRYCOXXLWJTCX-SVDZJADRSA-N
Compound name
(1R,2S,3R,7R,9S,12R,15R,18R)-13-(furan-3-yl)-9-methoxy-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-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.25668 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.263956 197.9
[M+Na]+ 525.245898 206.0
[M-H]- 501.249404 204.0
[M+NH4]+ 520.290503 218.0
[M+K]+ 541.219838 207.6
[M+H-H2O]+ 485.253940 189.9
[M+HCOO]- 547.254881 193.9
[M+CH3COO]- 561.270531 205.4
[M+Na-2H]- 523.231346 204.1
[M]+ 502.25613142 206.2
[M]- 502.25722858 206.2
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.