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 266.5
[M+Na]+ 803.41882 271.0
[M-H]- 779.42232 262.3
[M+NH4]+ 798.46342 265.8
[M+K]+ 819.39276 254.5
[M+H-H2O]+ 763.42686 237.0
[M+HCOO]- 825.42780 267.1
[M+CH3COO]- 839.44345 270.4
[M+Na-2H]- 801.40427 285.3
[M]+ 780.42905 273.4
[M]- 780.43015 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.