CID 477605

Forrestine

Structural Information

Molecular Formula
C43H49NO18
SMILES
C[C@H]1[C@@H](C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3(C2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C6=CC=CC=C6)C
InChI
InChI=1S/C43H49NO18/c1-20-21(2)37(50)61-34-32(60-38(51)27-14-11-10-12-15-27)36(59-26(7)49)42(19-54-22(3)45)35(58-25(6)48)31(56-23(4)46)29-33(57-24(5)47)43(42,41(34,9)53)62-40(29,8)18-55-39(52)28-16-13-17-44-30(20)28/h10-17,20-21,29,31-36,53H,18-19H2,1-9H3/t20-,21-,29+,31+,32-,33+,34-,35+,36-,40-,41?,42+,43-/m0/s1
InChIKey
LBQLWUULERJYOL-ODYKAMSLSA-N
Compound name
[(1S,3R,13S,14S,17S,18R,19R,20R,21S,22R,23R,24R)-19,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-18-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

867.295 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 868.30228 272.0
[M+Na]+ 890.28422 273.7
[M-H]- 866.28772 272.7
[M+NH4]+ 885.32882 272.8
[M+K]+ 906.25816 257.1
[M+H-H2O]+ 850.29226 257.7
[M+HCOO]- 912.29320 274.0
[M+CH3COO]- 926.30885 277.1
[M+Na-2H]- 888.26967 287.8
[M]+ 867.29445 286.0
[M]- 867.29555 286.0
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.