CID 443664

Nystatin a3

Structural Information

Molecular Formula
C53H85NO20
SMILES
C[C@H]1C=CC=CCCC=CC=CC=CC=C[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H]([C@@H](CC[C@H](C[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1OC3C[C@H]([C@H]([C@@H](O3)C)O)O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)C)O)N)O
InChI
InChI=1S/C53H85NO20/c1-29-18-16-14-12-10-8-6-7-9-11-13-15-17-19-37(72-52-49(65)46(54)48(64)33(5)71-52)25-42-45(51(66)67)41(61)28-53(68,74-42)27-40(60)38(58)21-20-34(55)22-35(56)23-36(57)24-43(62)69-31(3)30(2)50(29)73-44-26-39(59)47(63)32(4)70-44/h6-7,9,11-19,29-42,44-50,52,55-61,63-65,68H,8,10,20-28,54H2,1-5H3,(H,66,67)/t29-,30-,31-,32-,33+,34+,35+,36+,37-,38+,39+,40+,41-,42-,44?,45+,46-,47-,48+,49-,50+,52-,53+/m0/s1
InChIKey
IKYMLQOHQLVORI-GKAJJDACSA-N
Compound name
(1S,3R,4R,7R,9R,11R,15S,16S,17R,18S,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,37-heptahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3438
References

40
Patents

1055.5665 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1056.5738 326.0
[M+Na]+ 1078.5557 325.7
[M+NH4]+ 1073.6003 326.6
[M+K]+ 1094.5297 330.1
[M-H]- 1054.5592 321.0
[M+Na-2H]- 1076.5412 345.4
[M]+ 1055.5660 325.8
[M]- 1055.5670 325.8
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

patents stripe