CID 477611

Wilfordine

Structural Information

Molecular Formula
C43H49NO19
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=CC=CC=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/C43H49NO19/c1-21(45)55-20-42-34(59-24(4)48)30(57-22(2)46)29-32(58-23(3)47)43(42)41(8,54)33(31(35(42)60-25(5)49)61-36(50)26-13-10-9-11-14-26)62-38(52)39(6,53)17-16-28-27(15-12-18-44-28)37(51)56-19-40(29,7)63-43/h9-15,18,29-35,53-54H,16-17,19-20H2,1-8H3/t29-,30-,31+,32-,33+,34-,35+,39?,40+,41?,42-,43+/m1/s1
InChIKey
XQDBHSNYTFRCNJ-MKWYQILGSA-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] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

883.28986 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 884.29714 270.2
[M+Na]+ 906.27908 271.5
[M-H]- 882.28258 270.8
[M+NH4]+ 901.32368 270.7
[M+K]+ 922.25302 254.5
[M+H-H2O]+ 866.28712 255.2
[M+HCOO]- 928.28806 272.0
[M+CH3COO]- 942.30371 275.1
[M+Na-2H]- 904.26453 285.6
[M]+ 883.28931 282.6
[M]- 883.29041 282.6
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.