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 293.2
[M+Na]+ 974.50839 297.4
[M-H]- 950.51189 290.1
[M+NH4]+ 969.55299 293.0
[M+K]+ 990.48233 282.0
[M+H-H2O]+ 934.51643 266.4
[M+HCOO]- 996.51737 293.6
[M+CH3COO]- 1010.5330 296.2
[M+Na-2H]- 972.49384 317.1
[M]+ 951.51862 302.8
[M]- 951.51972 302.8
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.