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]+ 781.436876 266.5
[M+Na]+ 803.418818 271.0
[M-H]- 779.422324 262.3
[M+NH4]+ 798.463423 265.8
[M+K]+ 819.392758 254.5
[M+H-H2O]+ 763.426860 237.0
[M+HCOO]- 825.427801 267.1
[M+CH3COO]- 839.443451 270.4
[M+Na-2H]- 801.404266 285.3
[M]+ 780.42905142 273.4
[M]- 780.43014858 273.4
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.