PubChemLite - Nezulcitinib (C30H37N7O2)

Structural Information

Molecular Formula

SMILES

CCC1=C(C=CC(=C1)O)C2=CC3=C(C=C2)C(=NN3)C4=NC5=C(N4)CN([C@@H](C5)C(=O)N6CC(C6)N(C)C)C(C)C

InChI

InChI=1S/C30H37N7O2/c1-6-18-11-21(38)8-10-22(18)19-7-9-23-24(12-19)33-34-28(23)29-31-25-13-27(37(17(2)3)16-26(25)32-29)30(39)36-14-20(15-36)35(4)5/h7-12,17,20,27,38H,6,13-16H2,1-5H3,(H,31,32)(H,33,34)/t27-/m0/s1

InChIKey

VQIIUJSNIKEMCK-MHZLTWQESA-N

Compound name

[3-(dimethylamino)azetidin-1-yl]-[(6S)-2-[6-(2-ethyl-4-hydroxyphenyl)-1H-indazol-3-yl]-5-propan-2-yl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-6-yl]methanone

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]+	528.30818	231.6
[M+Na]+	550.29012	239.2
[M+NH4]+	545.33472	231.4
[M+K]+	566.26406	239.1
[M-H]-	526.29362	232.6
[M+Na-2H]-	548.27557	231.9
[M]+	527.30035	231.5
[M]-	527.30145	231.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.30818

231.6

[M+Na]+

550.29012

239.2

[M+NH4]+

545.33472

231.4

[M+K]+

566.26406

239.1

[M-H]-

526.29362

232.6

[M+Na-2H]-

548.27557

231.9

[M]+

527.30035

231.5

[M]-

527.30145

231.5

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

Nezulcitinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe