PubChemLite - Cinecromen hydrochloride (C34H41N3O10)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)OC2=C1C=CC(=C2)NC(=O)N3CCOCC3)CC(CN4CCOCC4)OC(=O)/C=C/C5=CC(=C(C(=C5)OC)OC)OC

InChI

InChI=1S/C34H41N3O10/c1-22-26-7-6-24(35-34(40)37-11-15-45-16-12-37)19-28(26)47-33(39)27(22)20-25(21-36-9-13-44-14-10-36)46-31(38)8-5-23-17-29(41-2)32(43-4)30(18-23)42-3/h5-8,17-19,25H,9-16,20-21H2,1-4H3,(H,35,40)/b8-5+

InChIKey

GWZZGHHMOLPYSZ-VMPITWQZSA-N

Compound name

[1-[4-methyl-7-(morpholine-4-carbonylamino)-2-oxochromen-3-yl]-3-morpholin-4-ylpropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

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]+	652.28648	257.7
[M+Na]+	674.26842	256.6
[M-H]-	650.27192	267.7
[M+NH4]+	669.31302	249.9
[M+K]+	690.24236	258.8
[M+H-H2O]+	634.27646	242.6
[M+HCOO]-	696.27740	262.8
[M+CH3COO]-	710.29305	273.5
[M+Na-2H]-	672.25387	252.5
[M]+	651.27865	261.7
[M]-	651.27975	261.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

652.28648

257.7

[M+Na]+

674.26842

256.6

[M-H]-

650.27192

267.7

[M+NH4]+

669.31302

249.9

[M+K]+

690.24236

258.8

[M+H-H2O]+

634.27646

242.6

[M+HCOO]-

696.27740

262.8

[M+CH3COO]-

710.29305

273.5

[M+Na-2H]-

672.25387

252.5

[M]+

651.27865

261.7

[M]-

651.27975

261.7

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

Cinecromen hydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe