CID 6450198

Fungimycin

Structural Information

Molecular Formula
C59H86N2O17
SMILES
C[C@@H]1[C@H]([C@@H]([C@@H](C(O1)OC/2CC(C(C(CC(=O)CC(=O)CC(CC(CC(CC(CC(CC(=O)O/C(=C(\C=C\C=C\C=C\C=C\C=C\C=C\C=C2)/C)/C(C)CCC(CC(=O)C3=CC=C(C=C3)NC)O)O)O)O)O)O)O)C)O)O)O)N
InChI
InChI=1S/C59H86N2O17/c1-36-18-16-14-12-10-8-6-7-9-11-13-15-17-19-50(77-59-57(75)56(74)55(60)39(4)76-59)35-52(71)38(3)51(70)33-48(68)30-46(66)28-44(64)26-43(63)27-45(65)29-47(67)31-49(69)34-54(73)78-58(36)37(2)20-25-42(62)32-53(72)40-21-23-41(61-5)24-22-40/h6-19,21-24,37-39,42-45,47,49-52,55-57,59,61-65,67,69-71,74-75H,20,25-35,60H2,1-5H3/b7-6+,10-8+,11-9+,14-12+,15-13+,18-16+,19-17+,58-36-/t37?,38?,39-,42?,43?,44?,45?,47?,49?,50?,51?,52?,55-,56+,57+,59?/m1/s1
InChIKey
QPQMKHKBRKAVRZ-FWIVLUFVSA-N
Compound name
(23E,25E,27E,29E,31E,33E,35E,37Z)-22-[(3S,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,6,8,10,12,18,20-heptahydroxy-38-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-19,37-dimethyl-1-oxacyclooctatriaconta-23,25,27,29,31,33,35,37-octaene-2,14,16-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

1094.5927 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1095.6000 319.1
[M+Na]+ 1117.5819 325.2
[M-H]- 1093.5854 320.5
[M+NH4]+ 1112.6265 320.4
[M+K]+ 1133.5559 307.1
[M+H-H2O]+ 1077.5900 286.1
[M+HCOO]- 1139.5909 320.3
[M+CH3COO]- 1153.6066 322.1
[M+Na-2H]- 1115.5674 346.5
[M]+ 1094.5922 338.2
[M]- 1094.5932 338.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe