CID 6445958

Amphotericin b, butyl ester

Structural Information

Molecular Formula
C51H81NO17
SMILES
CCCCOC(=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/C51H81NO17/c1-6-7-24-65-49(63)44-41(58)30-51(64)29-37(55)26-40(57)39(56)23-22-35(53)25-36(54)27-43(59)66-33(4)32(3)46(60)31(2)20-18-16-14-12-10-8-9-11-13-15-17-19-21-38(28-42(44)69-51)68-50-48(62)45(52)47(61)34(5)67-50/h8-21,31-42,44-48,50,53-58,60-62,64H,6-7,22-30,52H2,1-5H3/b9-8+,12-10+,13-11+,16-14+,17-15+,20-18+,21-19+/t31-,32-,33-,34+,35+,36+,37-,38-,39+,40+,41-,42-,44+,45-,46+,47+,48-,50-,51+/m0/s1
InChIKey
ORMASAKTAGRJRX-MFSUEWQOSA-N
Compound name
butyl (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

979.5505 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 980.55778 297.9
[M+Na]+ 1002.5397 302.2
[M-H]- 978.54322 294.9
[M+NH4]+ 997.58432 297.7
[M+K]+ 1018.5137 286.5
[M+H-H2O]+ 962.54776 271.0
[M+HCOO]- 1024.5487 298.2
[M+CH3COO]- 1038.5644 300.7
[M+Na-2H]- 1000.5252 322.0
[M]+ 979.54995 307.6
[M]- 979.55105 307.6
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.