CID 73321

Wilfortrine

Structural Information

Molecular Formula
C41H47NO20
SMILES
CC(=O)OC[C@]12[C@@H]([C@@H]([C@@H]3[C@H]([C@]14C([C@H]([C@@H]([C@@H]2OC(=O)C)OC(=O)C5=COC=C5)OC(=O)C(CCC6=C(C=CC=N6)C(=O)OC[C@@]3(O4)C)(C)O)(C)O)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C41H47NO20/c1-19(43)54-18-40-32(58-22(4)46)28(56-20(2)44)27-30(57-21(3)45)41(40)39(8,52)31(29(33(40)59-23(5)47)60-34(48)24-12-15-53-16-24)61-36(50)37(6,51)13-11-26-25(10-9-14-42-26)35(49)55-17-38(27,7)62-41/h9-10,12,14-16,27-33,51-52H,11,13,17-18H2,1-8H3/t27-,28-,29+,30-,31+,32-,33+,37?,38+,39?,40-,41+/m1/s1
InChIKey
JOKOHWLSQAZHFX-FYBNDBPCSA-N
Compound name
[(1S,3R,18S,19R,20R,21R,22S,23R,24R,25R)-20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-15,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] furan-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

873.26917 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 874.27645 256.4
[M+Na]+ 896.25839 256.7
[M-H]- 872.26189 258.1
[M+NH4]+ 891.30299 257.2
[M+K]+ 912.23233 245.4
[M+H-H2O]+ 856.26643 244.3
[M+HCOO]- 918.26737 258.6
[M+CH3COO]- 932.28302 262.0
[M+Na-2H]- 894.24384 270.4
[M]+ 873.26862 266.9
[M]- 873.26972 266.9
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.