PubChemLite - 6044-73-1 (C29H27FN2O2)

Structural Information

Molecular Formula

SMILES

CC1(CC2=C(C(N(C3=CC=CC=C3N2)C(=O)CC4=CC=CC=C4)C5=CC(=CC=C5)F)C(=O)C1)C

InChI

InChI=1S/C29H27FN2O2/c1-29(2)17-23-27(25(33)18-29)28(20-11-8-12-21(30)16-20)32(24-14-7-6-13-22(24)31-23)26(34)15-19-9-4-3-5-10-19/h3-14,16,28,31H,15,17-18H2,1-2H3

InChIKey

LENIVARWUAXXJP-UHFFFAOYSA-N

Compound name

6-(3-fluorophenyl)-9,9-dimethyl-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[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]+	455.21294	215.9
[M+Na]+	477.19488	222.6
[M-H]-	453.19838	222.6
[M+NH4]+	472.23948	224.3
[M+K]+	493.16882	218.0
[M+H-H2O]+	437.20292	204.0
[M+HCOO]-	499.20386	225.7
[M+CH3COO]-	513.21951	222.0
[M+Na-2H]-	475.18033	215.2
[M]+	454.20511	209.2
[M]-	454.20621	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.21294

215.9

[M+Na]+

477.19488

222.6

[M-H]-

453.19838

222.6

[M+NH4]+

472.23948

224.3

[M+K]+

493.16882

218.0

[M+H-H2O]+

437.20292

204.0

[M+HCOO]-

499.20386

225.7

[M+CH3COO]-

513.21951

222.0

[M+Na-2H]-

475.18033

215.2

[M]+

454.20511

209.2

[M]-

454.20621

209.2

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

6044-73-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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