CID 206349

Antibiotic xk 41b1

Structural Information

Molecular Formula
C46H82N2O16
SMILES
CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)OC(=O)C)(C)O)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC4C(C(CC(O4)C)N(C)C)O)C)C)O)(C)O
InChI
InChI=1S/C46H82N2O16/c1-17-32-46(12,56)38(53)25(5)34(50)22(2)20-45(11,64-43-36(52)31(48(15)16)19-24(4)58-43)39(63-42-35(51)30(47(13)14)18-23(3)57-42)26(6)37(27(7)41(54)61-32)62-33-21-44(10,55)40(28(8)59-33)60-29(9)49/h22-28,30-33,35-40,42-43,51-53,55-56H,17-21H2,1-16H3
InChIKey
KHOCFDNYFNYCOL-UHFFFAOYSA-N
Compound name
[6-[[6,7-bis[[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy]-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-hydroxy-2,4-dimethyloxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

918.5664 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 919.57368 300.7
[M+Na]+ 941.55562 303.1
[M-H]- 917.55912 299.3
[M+NH4]+ 936.60022 301.1
[M+K]+ 957.52956 285.5
[M+H-H2O]+ 901.56366 288.0
[M+HCOO]- 963.56460 301.7
[M+CH3COO]- 977.58025 304.2
[M+Na-2H]- 939.54107 334.3
[M]+ 918.56585 310.5
[M]- 918.56695 310.5
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