11-(6-chloro-4-oxo-4h-chromen-3-yl)-3,3,7,8-tetramethyl-2,3,4,5,10,11-hexahydro-1h-dibenzo[b,e][1,4]diazepin-1-one (C26H25ClN2O3)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1C)NC3=C(C(N2)C4=COC5=C(C4=O)C=C(C=C5)Cl)C(=O)CC(C3)(C)C

InChI

InChI=1S/C26H25ClN2O3/c1-13-7-18-19(8-14(13)2)29-24(23-20(28-18)10-26(3,4)11-21(23)30)17-12-32-22-6-5-15(27)9-16(22)25(17)31/h5-9,12,24,28-29H,10-11H2,1-4H3

InChIKey

SAMOLXWGCCRQHP-UHFFFAOYSA-N

Compound name

6-(6-chloro-4-oxochromen-3-yl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-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]+	449.162636	211.8
[M+Na]+	471.144578	223.5
[M-H]-	447.148084	218.1
[M+NH4]+	466.189183	221.9
[M+K]+	487.118518	219.6
[M+H-H2O]+	431.152620	202.1
[M+HCOO]-	493.153561	216.7
[M+CH3COO]-	507.169211	219.5
[M+Na-2H]-	469.130026	212.6
[M]+	448.15481142	210.9
[M]-	448.15590858	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.162636

211.8

[M+Na]+

471.144578

223.5

[M-H]-

447.148084

218.1

[M+NH4]+

466.189183

221.9

[M+K]+

487.118518

219.6

[M+H-H2O]+

431.152620

202.1

[M+HCOO]-

493.153561

216.7

[M+CH3COO]-

507.169211

219.5

[M+Na-2H]-

469.130026

212.6

[M]+

448.15481142

210.9

[M]-

448.15590858

210.9

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

11-(6-chloro-4-oxo-4h-chromen-3-yl)-3,3,7,8-tetramethyl-2,3,4,5,10,11-hexahydro-1h-dibenzo[b,e][1,4]diazepin-1-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe