PubChemLite - Nutlin 3 (C30H30Cl2N4O4)

Structural Information

Molecular Formula

SMILES

CC(C)OC1=C(C=CC(=C1)OC)C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)12-13-24(25)29-34-27(19-4-8-21(31)9-5-19)28(20-6-10-22(32)11-7-20)36(29)30(38)35-15-14-33-26(37)17-35/h4-13,16,18,27-28H,14-15,17H2,1-3H3,(H,33,37)/t27-,28+/m0/s1

InChIKey

BDUHCSBCVGXTJM-WUFINQPMSA-N

Compound name

4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-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]+	581.17168	236.0
[M+Na]+	603.15362	241.5
[M-H]-	579.15712	244.1
[M+NH4]+	598.19822	235.7
[M+K]+	619.12756	233.6
[M+H-H2O]+	563.16166	222.1
[M+HCOO]-	625.16260	235.9
[M+CH3COO]-	639.17825	239.9
[M+Na-2H]-	601.13907	227.0
[M]+	580.16385	237.6
[M]-	580.16495	237.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.17168

236.0

[M+Na]+

603.15362

241.5

[M-H]-

579.15712

244.1

[M+NH4]+

598.19822

235.7

[M+K]+

619.12756

233.6

[M+H-H2O]+

563.16166

222.1

[M+HCOO]-

625.16260

235.9

[M+CH3COO]-

639.17825

239.9

[M+Na-2H]-

601.13907

227.0

[M]+

580.16385

237.6

[M]-

580.16495

237.6

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

Nutlin 3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe