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]+ 966.54208 295.6
[M+Na]+ 988.52402 299.8
[M-H]- 964.52752 292.5
[M+NH4]+ 983.56862 295.3
[M+K]+ 1004.4980 284.2
[M+H-H2O]+ 948.53206 268.7
[M+HCOO]- 1010.5330 295.9
[M+CH3COO]- 1024.5487 298.4
[M+Na-2H]- 986.50947 319.6
[M]+ 965.53425 305.3
[M]- 965.53535 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.