PubChemLite - Egfr-in-7 (C32H41BrN9O2P)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1N2CCC(CC2)N3CCN(CC3)C)OC)NC4=NC=C(C(=N4)NC5=C(C6=NC=CN=C6C=C5)P(=O)(C)C)Br

InChI

InChI=1S/C32H41BrN9O2P/c1-21-18-26(28(44-3)19-27(21)42-12-8-22(9-13-42)41-16-14-40(2)15-17-41)38-32-36-20-23(33)31(39-32)37-25-7-6-24-29(35-11-10-34-24)30(25)45(4,5)43/h6-7,10-11,18-20,22H,8-9,12-17H2,1-5H3,(H2,36,37,38,39)

InChIKey

ZYSKXRAGBGLELB-UHFFFAOYSA-N

Compound name

5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine

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]+	694.23768	259.7
[M+Na]+	716.21962	263.6
[M+NH4]+	711.26422	259.2
[M+K]+	732.19356	262.0
[M-H]-	692.22312	264.4
[M+Na-2H]-	714.20507	262.2
[M]+	693.22985	260.4
[M]-	693.23095	260.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

694.23768

259.7

[M+Na]+

716.21962

263.6

[M+NH4]+

711.26422

259.2

[M+K]+

732.19356

262.0

[M-H]-

692.22312

264.4

[M+Na-2H]-

714.20507

262.2

[M]+

693.22985

260.4

[M]-

693.23095

260.4

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

Egfr-in-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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