Ns00117772 (C45H71NO18)

Structural Information

Molecular Formula

SMILES

CCC(=O)OC1CC(=O)OC(C/C=C/C=C/C(C(CC(C(C1OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)(O)OC(=O)CC)(C)OC(=O)C)N(C)C)O)CC=O)C)OC(=O)C)C

InChI

InChI=1S/C45H71NO18/c1-13-34(50)60-33-23-36(52)56-26(4)18-16-15-17-19-32(59-29(7)48)25(3)22-31(20-21-47)41(42(33)55-12)62-43-39(53)38(46(10)11)40(27(5)57-43)61-37-24-44(9,63-30(8)49)45(54,28(6)58-37)64-35(51)14-2/h15-17,19,21,25-28,31-33,37-43,53-54H,13-14,18,20,22-24H2,1-12H3/b16-15+,19-17+

InChIKey

WRCOPPWOVNIXRA-FNIFWQFPSA-N

Compound name

[(11E,13E)-10-acetyloxy-6-[5-(4-acetyloxy-5-hydroxy-4,6-dimethyl-5-propanoyloxyoxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	914.474376	299.5
[M+Na]+	936.456318	300.8
[M-H]-	912.459824	299.9
[M+NH4]+	931.500923	299.5
[M+K]+	952.430258	280.8
[M+H-H2O]+	896.464360	281.0
[M+HCOO]-	958.465301	300.1
[M+CH3COO]-	972.480951	319.0
[M+Na-2H]-	934.441766	326.9
[M]+	913.46655142	309.7
[M]-	913.46764858	309.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

914.474376

299.5

[M+Na]+

936.456318

300.8

[M-H]-

912.459824

299.9

[M+NH4]+

931.500923

299.5

[M+K]+

952.430258

280.8

[M+H-H2O]+

896.464360

281.0

[M+HCOO]-

958.465301

300.1

[M+CH3COO]-

972.480951

319.0

[M+Na-2H]-

934.441766

326.9

[M]+

913.46655142

309.7

[M]-

913.46764858

309.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ns00117772

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe