PubChemLite - Ns00117911 (C40H74N2O15)

Structural Information

Molecular Formula

SMILES

CCC1C(C(C(/C(=N\OCOCCOC)/C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)NC)O)(C)O)C)C)O)(C)O

InChI

InChI=1S/C40H74N2O15/c1-14-28-40(10,48)33(44)23(4)30(42-52-20-51-16-15-49-12)21(2)18-38(8,47)35(57-37-31(43)27(41-11)17-22(3)53-37)24(5)32(25(6)36(46)55-28)56-29-19-39(9,50-13)34(45)26(7)54-29/h21-29,31-35,37,41,43-45,47-48H,14-20H2,1-13H3/b42-30-

InChIKey

HVLDACGFXJHOFG-ZQXDMQSWSA-N

Compound name

(10Z)-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-6-[3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one

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]+	823.51618	276.5
[M+Na]+	845.49812	273.6
[M+NH4]+	840.54272	274.8
[M+K]+	861.47206	277.6
[M-H]-	821.50162	267.9
[M+Na-2H]-	843.48357	293.3
[M]+	822.50835	273.3
[M]-	822.50945	273.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

823.51618

276.5

[M+Na]+

845.49812

273.6

[M+NH4]+

840.54272

274.8

[M+K]+

861.47206

277.6

[M-H]-

821.50162

267.9

[M+Na-2H]-

843.48357

293.3

[M]+

822.50835

273.3

[M]-

822.50945

273.3

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

Ns00117911

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe