CID 6476002

Amphotericin b deriv

Structural Information

Molecular Formula
C50H80N2O17
SMILES
C[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@H](CC[C@@H]([C@H](C[C@H](CC(=O)O[C@H]([C@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)NCCOC)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O
InChI
InChI=1S/C50H80N2O17/c1-30-18-16-14-12-10-8-6-7-9-11-13-15-17-19-37(68-49-47(62)44(51)46(61)33(4)67-49)27-41-43(48(63)52-22-23-65-5)40(58)29-50(64,69-41)28-36(55)24-34(53)20-21-38(56)39(57)25-35(54)26-42(59)66-32(3)31(2)45(30)60/h6-19,30-41,43-47,49,53-58,60-62,64H,20-29,51H2,1-5H3,(H,52,63)/b7-6+,10-8+,11-9+,14-12+,15-13+,18-16+,19-17+/t30-,31+,32-,33+,34-,35+,36-,37-,38-,39-,40-,41-,43+,44-,45+,46+,47-,49-,50+/m0/s1
InChIKey
RTKZMVUWQYWYRG-GYHQHVAXSA-N
Compound name
(1R,3S,5S,8S,9S,11R,15S,16S,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-1,3,5,8,9,11,17,37-octahydroxy-N-(2-methoxyethyl)-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

980.5457 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 981.55298 298.8
[M+Na]+ 1003.5349 302.5
[M-H]- 979.53842 295.6
[M+NH4]+ 998.57952 298.5
[M+K]+ 1019.5089 288.5
[M+H-H2O]+ 963.54296 271.8
[M+HCOO]- 1025.5439 298.9
[M+CH3COO]- 1039.5596 301.3
[M+Na-2H]- 1001.5204 324.6
[M]+ 980.54515 309.0
[M]- 980.54625 309.0
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.