CID 91819812

Demycosaminyl-nystatin

Structural Information

Molecular Formula
C41H64O14
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]([C@@H](CC[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)O)C(=O)O)O
InChI
InChI=1S/C41H64O14/c1-26-16-14-12-10-8-6-4-5-7-9-11-13-15-17-29(42)22-36-38(40(51)52)35(48)25-41(53,55-36)24-34(47)33(46)19-18-30(43)20-31(44)21-32(45)23-37(49)54-28(3)27(2)39(26)50/h4-5,7,9-17,26-36,38-39,42-48,50,53H,6,8,18-25H2,1-3H3,(H,51,52)/b5-4+,9-7+,12-10+,13-11+,16-14+,17-15+/t26-,27-,28-,29-,30+,31+,32+,33+,34+,35-,36-,38+,39+,41+/m0/s1
InChIKey
FEELLIANAFEQOD-OSWIZVGZSA-N
Compound name
(1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-1,3,4,7,9,11,17,33,37-nonahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

780.4296 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.43688 277.9
[M+Na]+ 803.41882 278.2
[M+NH4]+ 798.46342 278.0
[M+K]+ 819.39276 281.1
[M-H]- 779.42232 271.6
[M+Na-2H]- 801.40427 292.9
[M]+ 780.42905 276.5
[M]- 780.43015 276.5
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.