CID 206350

Antibiotic xk 41a2

Structural Information

Molecular Formula
C48H84N2O17
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)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/C48H84N2O17/c1-18-34-48(13,58)40(56)26(5)36(53)23(2)21-46(11,67-45-38(55)33(50(16)17)20-25(4)60-45)41(65-44-37(54)32(49(14)15)19-24(3)59-44)27(6)39(28(7)43(57)63-34)64-35-22-47(12,66-31(10)52)42(29(8)61-35)62-30(9)51/h23-29,32-35,37-42,44-45,54-56,58H,18-22H2,1-17H3
InChIKey
AOCKNXLGBSUHIQ-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] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

960.577 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 961.58428 307.0
[M+Na]+ 983.56622 309.0
[M-H]- 959.56972 306.8
[M+NH4]+ 978.61082 307.6
[M+K]+ 999.54016 290.3
[M+H-H2O]+ 943.57426 294.0
[M+HCOO]- 1005.5752 308.0
[M+CH3COO]- 1019.5909 310.4
[M+Na-2H]- 981.55167 341.0
[M]+ 960.57645 318.0
[M]- 960.57755 318.0
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