PubChemLite - Nsc650978 (C30H30N2O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=NC2=C3C(=CC(=C(C3=C1)OCC4=CC=CC=C4)OC)CC(N2C5=CC=C(C=C5)OC)C

InChI

InChI=1S/C30H30N2O5/c1-5-36-30(33)25-17-24-27-21(16-26(35-4)28(24)37-18-20-9-7-6-8-10-20)15-19(2)32(29(27)31-25)22-11-13-23(34-3)14-12-22/h6-14,16-17,19H,5,15,18H2,1-4H3

InChIKey

ORCHUHMKJLLBJL-UHFFFAOYSA-N

Compound name

ethyl 7-methoxy-12-(4-methoxyphenyl)-11-methyl-6-phenylmethoxy-2,12-diazatricyclo[7.3.1.05,13]trideca-1(13),2,4,6,8-pentaene-3-carboxylate

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]+	499.22276	227.2
[M+Na]+	521.20470	232.8
[M-H]-	497.20820	234.3
[M+NH4]+	516.24930	232.5
[M+K]+	537.17864	227.9
[M+H-H2O]+	481.21274	212.9
[M+HCOO]-	543.21368	240.0
[M+CH3COO]-	557.22933	233.4
[M+Na-2H]-	519.19015	227.2
[M]+	498.21493	233.5
[M]-	498.21603	233.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.22276

227.2

[M+Na]+

521.20470

232.8

[M-H]-

497.20820

234.3

[M+NH4]+

516.24930

232.5

[M+K]+

537.17864

227.9

[M+H-H2O]+

481.21274

212.9

[M+HCOO]-

543.21368

240.0

[M+CH3COO]-

557.22933

233.4

[M+Na-2H]-

519.19015

227.2

[M]+

498.21493

233.5

[M]-

498.21603

233.5

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

Nsc650978

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe