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]+ 503.26396 197.9
[M+Na]+ 525.24590 206.0
[M-H]- 501.24940 204.0
[M+NH4]+ 520.29050 218.0
[M+K]+ 541.21984 207.6
[M+H-H2O]+ 485.25394 189.9
[M+HCOO]- 547.25488 193.9
[M+CH3COO]- 561.27053 205.4
[M+Na-2H]- 523.23135 204.1
[M]+ 502.25613 206.2
[M]- 502.25723 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.