CID 91820210

Decarboxy-dehydroxy-demycosaminyl-nystatin

Structural Information

Molecular Formula
C41H66O11
SMILES
C[C@H]1/C=C/C=C/CC/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](CCC[C@H](C[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)C)O
InChI
InChI=1S/C41H66O11/c1-28-18-15-13-11-9-7-5-6-8-10-12-14-16-19-33(43)24-38-30(3)37(47)27-41(50,52-38)26-34(44)21-17-20-32(42)22-35(45)23-36(46)25-39(48)51-31(4)29(2)40(28)49/h5-6,8,10-16,18-19,28-38,40,42-47,49-50H,7,9,17,20-27H2,1-4H3/b6-5+,10-8+,13-11+,14-12+,18-15+,19-16+/t28-,29-,30+,31-,32+,33-,34-,35+,36+,37-,38-,40+,41+/m0/s1
InChIKey
NFFZEMWXQGNITJ-XZRDCBDRSA-N
Compound name
(1R,3S,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-1,3,7,9,11,17,33,37-octahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-13-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

734.4605 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.46778 269.7
[M+Na]+ 757.44972 275.2
[M-H]- 733.45322 264.7
[M+NH4]+ 752.49432 269.1
[M+K]+ 773.42366 257.9
[M+H-H2O]+ 717.45776 239.8
[M+HCOO]- 779.45870 270.3
[M+CH3COO]- 793.47435 273.5
[M+Na-2H]- 755.43517 287.2
[M]+ 734.45995 276.6
[M]- 734.46105 276.6
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.