PubChemLite - Iruplinalkib (C29H38ClN6O2P)

Structural Information

Molecular Formula

SMILES

CN1CCC2(CC1)CCN(CC2)C3=CC(=C(C=C3)NC4=NC=C(C(=N4)NC5=CC=CC=C5P(=O)(C)C)Cl)OC

InChI

InChI=1S/C29H38ClN6O2P/c1-35-15-11-29(12-16-35)13-17-36(18-14-29)21-9-10-23(25(19-21)38-2)33-28-31-20-22(30)27(34-28)32-24-7-5-6-8-26(24)39(3,4)37/h5-10,19-20H,11-18H2,1-4H3,(H2,31,32,33,34)

InChIKey

ZPCCNHQDFZCULN-UHFFFAOYSA-N

Compound name

5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-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]+	569.25548	237.2
[M+Na]+	591.23742	239.4
[M-H]-	567.24092	243.3
[M+NH4]+	586.28202	237.3
[M+K]+	607.21136	232.3
[M+H-H2O]+	551.24546	218.9
[M+HCOO]-	613.24640	246.5
[M+CH3COO]-	627.26205	258.1
[M+Na-2H]-	589.22287	234.2
[M]+	568.24765	232.6
[M]-	568.24875	232.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.25548

237.2

[M+Na]+

591.23742

239.4

[M-H]-

567.24092

243.3

[M+NH4]+

586.28202

237.3

[M+K]+

607.21136

232.3

[M+H-H2O]+

551.24546

218.9

[M+HCOO]-

613.24640

246.5

[M+CH3COO]-

627.26205

258.1

[M+Na-2H]-

589.22287

234.2

[M]+

568.24765

232.6

[M]-

568.24875

232.6

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

Iruplinalkib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe