PubChemLite - Eos-984 (C33H47N3O9)

Structural Information

Molecular Formula

SMILES

COC1=CC2=CC(=C1OC)OCCC[C@H](CCN3CCCN(CCCNC2=O)CC3)OC(=O)C4=CC(=C(C(=C4)OC)OC)OC

InChI

InChI=1S/C33H47N3O9/c1-39-26-19-23-20-29(31(26)43-5)44-18-6-9-25(45-33(38)24-21-27(40-2)30(42-4)28(22-24)41-3)10-15-36-14-8-13-35(16-17-36)12-7-11-34-32(23)37/h19-22,25H,6-18H2,1-5H3,(H,34,37)/t25-/m1/s1

InChIKey

VIUYKJLZCCMVQW-RUZDIDTESA-N

Compound name

[(16R)-9,10-dimethoxy-6-oxo-12-oxa-1,5,19-triazatricyclo[17.3.2.17,11]pentacosa-7(25),8,10-trien-16-yl] 3,4,5-trimethoxybenzoate

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]+	630.33852	244.7
[M+Na]+	652.32046	244.2
[M-H]-	628.32396	244.0
[M+NH4]+	647.36506	240.2
[M+K]+	668.29440	248.5
[M+H-H2O]+	612.32850	237.6
[M+HCOO]-	674.32944	244.1
[M+CH3COO]-	688.34509	254.9
[M+Na-2H]-	650.30591	240.8
[M]+	629.33069	241.6
[M]-	629.33179	241.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

630.33852

244.7

[M+Na]+

652.32046

244.2

[M-H]-

628.32396

244.0

[M+NH4]+

647.36506

240.2

[M+K]+

668.29440

248.5

[M+H-H2O]+

612.32850

237.6

[M+HCOO]-

674.32944

244.1

[M+CH3COO]-

688.34509

254.9

[M+Na-2H]-

650.30591

240.8

[M]+

629.33069

241.6

[M]-

629.33179

241.6

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

Eos-984

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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