CID 54710959

Antibiotic f1 monoacetate

Structural Information

Molecular Formula
C43H56N2O14
SMILES
C[C@H]1C[C@@H]([C@@H]([C@@H]2[C@@H]1[C@]\3([C@@H](C=C2)/C(=C\C[C@@H](/C(=C/[C@@H]4[C@H](C=C(CC45C(=O)/C(=C3\O)/C(=O)O5)C=O)OC(=O)C)/C)O[C@H]6C[C@]([C@H]([C@H](O6)C)NC(=O)OC)(C)[N+](=O)[O-])/C)C)O)C
InChI
InChI=1S/C43H56N2O14/c1-20-10-13-30(58-32-18-41(7,45(53)54)36(24(5)56-32)44-40(52)55-9)21(2)15-29-31(57-25(6)47)16-26(19-46)17-43(29)38(50)33(39(51)59-43)37(49)42(8)28(20)12-11-27-34(42)22(3)14-23(4)35(27)48/h10-12,15-16,19,22-24,27-32,34-36,48-49H,13-14,17-18H2,1-9H3,(H,44,52)/b20-10-,21-15+,37-33+/t22-,23-,24+,27-,28-,29+,30-,31-,32-,34+,35-,36-,41-,42+,43?/m0/s1
InChIKey
UOIOMGXOFWIIRU-WIHSREJESA-N
Compound name
[(5S,6R,7E,9S,11Z,13S,16S,17S,18S,20S,21R,22S,23E)-3-formyl-17,23-dihydroxy-9-[(2R,4S,5R,6R)-5-(methoxycarbonylamino)-4,6-dimethyl-4-nitrooxan-2-yl]oxy-8,12,18,20,22-pentamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-3,7,11,14,23-pentaen-5-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

824.37317 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.38045 283.3
[M+Na]+ 847.36239 288.4
[M-H]- 823.36589 284.7
[M+NH4]+ 842.40699 286.4
[M+K]+ 863.33633 275.3
[M+H-H2O]+ 807.37043 269.0
[M+HCOO]- 869.37137 287.3
[M+CH3COO]- 883.38702 290.1
[M+Na-2H]- 845.34784 312.6
[M]+ 824.37262 309.7
[M]- 824.37372 309.7
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.