CID 206351

Antibiotic xk 41a1

Structural Information

Molecular Formula
C49H86N2O17
SMILES
CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)OC(=O)CC)(C)OC(=O)C)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/C49H86N2O17/c1-18-34-49(13,59)41(57)27(6)37(54)24(3)22-47(11,68-46-39(56)33(51(16)17)21-26(5)61-46)42(66-45-38(55)32(50(14)15)20-25(4)60-45)28(7)40(29(8)44(58)63-34)65-36-23-48(12,67-31(10)52)43(30(9)62-36)64-35(53)19-2/h24-30,32-34,36,38-43,45-46,55-57,59H,18-23H2,1-17H3
InChIKey
CZALPQDKXGHQPI-UHFFFAOYSA-N
Compound name
[4-acetyloxy-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]-2,4-dimethyloxan-3-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

974.59265 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 975.59993 309.3
[M+Na]+ 997.58187 311.2
[M-H]- 973.58537 309.1
[M+NH4]+ 992.62647 309.8
[M+K]+ 1013.5558 292.4
[M+H-H2O]+ 957.58991 296.2
[M+HCOO]- 1019.5909 310.2
[M+CH3COO]- 1033.6065 312.5
[M+Na-2H]- 995.56732 343.4
[M]+ 974.59210 320.2
[M]- 974.59320 320.2
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