PubChemLite - Jnj-64619178 (C22H23BrN6O2)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H]([C@H]([C@@H]1N2C=CC3=C(N=CN=C32)N)O)O)CCC4=CC5=NC(=C(C=C5C=C4)Br)N

InChI

InChI=1S/C22H23BrN6O2/c23-15-8-12-3-1-11(7-16(12)28-21(15)25)2-4-13-9-17(19(31)18(13)30)29-6-5-14-20(24)26-10-27-22(14)29/h1,3,5-8,10,13,17-19,30-31H,2,4,9H2,(H2,25,28)(H2,24,26,27)/t13-,17+,18+,19-/m0/s1

InChIKey

DBSMLQTUDJVICQ-CJODITQLSA-N

Compound name

(1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol

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]+	483.11388	206.2
[M+Na]+	505.09582	217.3
[M-H]-	481.09932	213.7
[M+NH4]+	500.14042	216.3
[M+K]+	521.06976	203.1
[M+H-H2O]+	465.10386	203.0
[M+HCOO]-	527.10480	219.5
[M+CH3COO]-	541.12045	215.4
[M+Na-2H]-	503.08127	205.5
[M]+	482.10605	223.1
[M]-	482.10715	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.11388

206.2

[M+Na]+

505.09582

217.3

[M-H]-

481.09932

213.7

[M+NH4]+

500.14042

216.3

[M+K]+

521.06976

203.1

[M+H-H2O]+

465.10386

203.0

[M+HCOO]-

527.10480

219.5

[M+CH3COO]-

541.12045

215.4

[M+Na-2H]-

503.08127

205.5

[M]+

482.10605

223.1

[M]-

482.10715

223.1

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

Jnj-64619178

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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