PubChemLite - 371225-07-9 (C25H29BrN2O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)/C(=C\2/C(N(C(=O)C2=O)CCN(C)C)C3=CC=C(C=C3)Br)/O)OC(C)C

InChI

InChI=1S/C25H29BrN2O4/c1-15(2)32-20-11-8-18(14-16(20)3)23(29)21-22(17-6-9-19(26)10-7-17)28(13-12-27(4)5)25(31)24(21)30/h6-11,14-15,22,29H,12-13H2,1-5H3/b23-21+

InChIKey

HNDGKNADYXXFSM-XTQSDGFTSA-N

Compound name

(4E)-5-(4-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione

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]+	501.13835	213.5
[M+Na]+	523.12029	221.3
[M-H]-	499.12379	224.1
[M+NH4]+	518.16489	224.6
[M+K]+	539.09423	209.7
[M+H-H2O]+	483.12833	210.3
[M+HCOO]-	545.12927	228.8
[M+CH3COO]-	559.14492	241.5
[M+Na-2H]-	521.10574	207.4
[M]+	500.13052	234.1
[M]-	500.13162	234.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.13835

213.5

[M+Na]+

523.12029

221.3

[M-H]-

499.12379

224.1

[M+NH4]+

518.16489

224.6

[M+K]+

539.09423

209.7

[M+H-H2O]+

483.12833

210.3

[M+HCOO]-

545.12927

228.8

[M+CH3COO]-

559.14492

241.5

[M+Na-2H]-

521.10574

207.4

[M]+

500.13052

234.1

[M]-

500.13162

234.1

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

371225-07-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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