PubChemLite - Dot1l-in-2 (C27H24N8O)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(N1C3=CC=CC=C3OC4=CC5=C(N=C4)N(C=N5)C)C=C(C=C2)NC6=NC=CC(=N6)NC

InChI

InChI=1S/C27H24N8O/c1-17-12-18-8-9-19(32-27-29-11-10-25(28-2)33-27)13-23(18)35(17)22-6-4-5-7-24(22)36-20-14-21-26(30-15-20)34(3)16-31-21/h4-16H,1-3H3,(H2,28,29,32,33)

InChIKey

RQVLGMREYUFLPQ-UHFFFAOYSA-N

Compound name

4-N-methyl-2-N-[2-methyl-1-[2-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyphenyl]indol-6-yl]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]+	477.21458	216.0
[M+Na]+	499.19652	234.6
[M+NH4]+	494.24112	222.0
[M+K]+	515.17046	229.0
[M-H]-	475.20002	223.9
[M+Na-2H]-	497.18197	227.0
[M]+	476.20675	221.1
[M]-	476.20785	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.21458

216.0

[M+Na]+

499.19652

234.6

[M+NH4]+

494.24112

222.0

[M+K]+

515.17046

229.0

[M-H]-

475.20002

223.9

[M+Na-2H]-

497.18197

227.0

[M]+

476.20675

221.1

[M]-

476.20785

221.1

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

Dot1l-in-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe