PubChemLite - 167355-22-8 (C33H34N4O3)

Structural Information

Molecular Formula

SMILES

C1C2CC3CC1CC(C2)(C3)CN4C5=CC=CC=C5N(C(=O)[C@@H](C4=O)NC(=O)NC6=CC=CC=C6)C7=CC=CC=C7

InChI

InChI=1S/C33H34N4O3/c38-30-29(35-32(40)34-25-9-3-1-4-10-25)31(39)37(26-11-5-2-6-12-26)28-14-8-7-13-27(28)36(30)21-33-18-22-15-23(19-33)17-24(16-22)20-33/h1-14,22-24,29H,15-21H2,(H2,34,35,40)/t22?,23?,24?,29-,33?/m1/s1

InChIKey

RZERRLOTRSJIAW-NEPGVILWSA-N

Compound name

1-[(3R)-1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea

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]+	535.27034	218.5
[M+Na]+	557.25228	228.1
[M+NH4]+	552.29688	227.2
[M+K]+	573.22622	218.4
[M-H]-	533.25578	222.1
[M+Na-2H]-	555.23773	218.9
[M]+	534.26251	220.9
[M]-	534.26361	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.27034

218.5

[M+Na]+

557.25228

228.1

[M+NH4]+

552.29688

227.2

[M+K]+

573.22622

218.4

[M-H]-

533.25578

222.1

[M+Na-2H]-

555.23773

218.9

[M]+

534.26251

220.9

[M]-

534.26361

220.9

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

167355-22-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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