CID 6446188

Amphotericin b, ethyl ester

Structural Information

Molecular Formula
C49H77NO17
SMILES
CCOC(=O)[C@H]1[C@@H]2C[C@H](/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H]([C@H]([C@H]([C@@H](OC(=O)C[C@@H](C[C@@H](CC[C@H]([C@@H](C[C@@H](C[C@@](O2)(C[C@@H]1O)O)O)O)O)O)O)C)C)O)C)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O
InChI
InChI=1S/C49H77NO17/c1-6-63-47(61)42-39(56)28-49(62)27-35(53)24-38(55)37(54)22-21-33(51)23-34(52)25-41(57)64-31(4)30(3)44(58)29(2)19-17-15-13-11-9-7-8-10-12-14-16-18-20-36(26-40(42)67-49)66-48-46(60)43(50)45(59)32(5)65-48/h7-20,29-40,42-46,48,51-56,58-60,62H,6,21-28,50H2,1-5H3/b8-7+,11-9+,12-10+,15-13+,16-14+,19-17+,20-18+/t29-,30-,31-,32+,33+,34+,35-,36-,37+,38+,39-,40-,42+,43-,44+,45+,46-,48-,49+/m0/s1
InChIKey
MNFMAAALCNPZSW-FOUHPWAISA-N
Compound name
ethyl (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

951.51917 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 952.52645 308.8
[M+Na]+ 974.50839 309.0
[M+NH4]+ 969.55299 309.4
[M+K]+ 990.48233 312.3
[M-H]- 950.51189 303.5
[M+Na-2H]- 972.49384 326.4
[M]+ 951.51862 308.3
[M]- 951.51972 308.3
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.