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 311.7
[M+Na]+ 988.52402 312.0
[M+NH4]+ 983.56862 312.3
[M+K]+ 1004.4980 315.1
[M-H]- 964.52752 306.5
[M+Na-2H]- 986.50947 329.2
[M]+ 965.53425 311.3
[M]- 965.53535 311.3
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.