CID 6446187

Amphotericin b, propyl ester

Structural Information

Molecular Formula
C50H79NO17
SMILES
CCCOC(=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/C50H79NO17/c1-6-23-64-48(62)43-40(57)29-50(63)28-36(54)25-39(56)38(55)22-21-34(52)24-35(53)26-42(58)65-32(4)31(3)45(59)30(2)19-17-15-13-11-9-7-8-10-12-14-16-18-20-37(27-41(43)68-50)67-49-47(61)44(51)46(60)33(5)66-49/h7-20,30-41,43-47,49,52-57,59-61,63H,6,21-29,51H2,1-5H3/b8-7+,11-9+,12-10+,15-13+,16-14+,19-17+,20-18+/t30-,31-,32-,33+,34+,35+,36-,37-,38+,39+,40-,41-,43+,44-,45+,46+,47-,49-,50+/m0/s1
InChIKey
FFJQRWVPTKMHAL-VXERPGQXSA-N
Compound name
propyl (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

965.5348 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 966.542076 295.6
[M+Na]+ 988.524018 299.8
[M-H]- 964.527524 292.5
[M+NH4]+ 983.568623 295.3
[M+K]+ 1004.497958 284.2
[M+H-H2O]+ 948.532060 268.7
[M+HCOO]- 1010.533001 295.9
[M+CH3COO]- 1024.548651 298.4
[M+Na-2H]- 986.509466 319.6
[M]+ 965.53425142 305.3
[M]- 965.53534858 305.3
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.