PubChemLite - Erastin (C30H31ClN4O4)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=CC=C1N2C(=O)C3=CC=CC=C3N=C2C(C)N4CCN(CC4)C(=O)COC5=CC=C(C=C5)Cl

InChI

InChI=1S/C30H31ClN4O4/c1-3-38-27-11-7-6-10-26(27)35-29(32-25-9-5-4-8-24(25)30(35)37)21(2)33-16-18-34(19-17-33)28(36)20-39-23-14-12-22(31)13-15-23/h4-15,21H,3,16-20H2,1-2H3

InChIKey

BKQFRNYHFIQEKN-UHFFFAOYSA-N

Compound name

2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)quinazolin-4-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]+	547.21065	232.6
[M+Na]+	569.19259	237.4
[M-H]-	545.19609	239.0
[M+NH4]+	564.23719	232.1
[M+K]+	585.16653	229.8
[M+H-H2O]+	529.20063	216.8
[M+HCOO]-	591.20157	237.5
[M+CH3COO]-	605.21722	236.6
[M+Na-2H]-	567.17804	230.4
[M]+	546.20282	234.8
[M]-	546.20392	234.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.21065

232.6

[M+Na]+

569.19259

237.4

[M-H]-

545.19609

239.0

[M+NH4]+

564.23719

232.1

[M+K]+

585.16653

229.8

[M+H-H2O]+

529.20063

216.8

[M+HCOO]-

591.20157

237.5

[M+CH3COO]-

605.21722

236.6

[M+Na-2H]-

567.17804

230.4

[M]+

546.20282

234.8

[M]-

546.20392

234.8

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

Erastin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe