CID 6448982

(4''r)-4''-(acetylamino)-5-o-demethyl-4''-deoxy-26-methoxyavermectin a1a

Structural Information

Molecular Formula
C51H77NO15
SMILES
CCC(C)C1C(C=CC2(O1)CC3CC(O2)C/C=C(/C(C(/C=C/C=C/4\COC5C4(C(C=C(C5O)COC)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/C51H77NO15/c1-12-27(2)46-30(5)18-19-50(67-46)24-37-21-36(66-50)17-16-29(4)45(28(3)14-13-15-35-26-60-48-44(54)34(25-57-9)20-38(49(55)63-37)51(35,48)56)64-42-23-40(59-11)47(32(7)62-42)65-41-22-39(58-10)43(31(6)61-41)52-33(8)53/h13-16,18-20,27-28,30-32,36-48,54,56H,12,17,21-26H2,1-11H3,(H,52,53)/b14-13+,29-16+,35-15+
InChIKey
UKBRLBORLOJJOH-WJHOPLKNSA-N
Compound name
N-[6-[6-[(10'E,14'E,16'E)-2-butan-2-yl-21',24'-dihydroxy-22'-(methoxymethyl)-3,11',13'-trimethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-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

943.5293 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 944.53658 309.9
[M+Na]+ 966.51852 311.0
[M-H]- 942.52202 307.2
[M+NH4]+ 961.56312 310.4
[M+K]+ 982.49246 303.6
[M+H-H2O]+ 926.52656 300.0
[M+HCOO]- 988.52750 310.8
[M+CH3COO]- 1002.5432 313.0
[M+Na-2H]- 964.50397 333.1
[M]+ 943.52875 322.8
[M]- 943.52985 322.8
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.