CID 6448768

148865-44-5

Structural Information

Molecular Formula
C54H85NO17
SMILES
CCC(C)C1C(CCC2(O1)CC3CC(O2)C/C=C(/C(C(/C=C/C=C/4\COC5C4(C(C=C(C5O)COCOCCOC)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)NC(=O)C)OC)OC)\C)C
InChI
InChI=1S/C54H85NO17/c1-12-30(2)49-33(5)18-19-53(72-49)26-40-23-39(71-53)17-16-32(4)48(69-45-25-43(62-11)50(35(7)67-45)70-44-24-42(61-10)46(34(6)66-44)55-36(8)56)31(3)14-13-15-38-28-65-51-47(57)37(27-64-29-63-21-20-60-9)22-41(52(58)68-40)54(38,51)59/h13-16,22,30-31,33-35,39-51,57,59H,12,17-21,23-29H2,1-11H3,(H,55,56)/b14-13+,32-16+,38-15+
InChIKey
PKWQNPKSKLYKFX-NLGMDJEFSA-N
Compound name
N-[6-[6-[(10E,14E,16E)-6'-butan-2-yl-21,24-dihydroxy-22-(2-methoxyethoxymethoxymethyl)-5',11,13-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1019.5817 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1020.5890 321.4
[M+Na]+ 1042.5709 321.6
[M-H]- 1018.5744 318.3
[M+NH4]+ 1037.6155 321.4
[M+K]+ 1058.5449 314.2
[M+H-H2O]+ 1002.5790 311.7
[M+HCOO]- 1064.5799 321.5
[M+CH3COO]- 1078.5956 323.4
[M+Na-2H]- 1040.5564 344.5
[M]+ 1019.5812 331.7
[M]- 1019.5822 331.7
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.