PubChemLite - Jab-3068 (C22H26F2N6O2S)

Structural Information

Molecular Formula

SMILES

CC(=O)N1CC(C2=C1C=CC=C2SC3=NC=C(N=C3N)N4CCC5(CC4)COC[C@H]5N)(F)F

InChI

InChI=1S/C22H26F2N6O2S/c1-13(31)30-11-22(23,24)18-14(30)3-2-4-15(18)33-20-19(26)28-17(9-27-20)29-7-5-21(6-8-29)12-32-10-16(21)25/h2-4,9,16H,5-8,10-12,25H2,1H3,(H2,26,28)/t16-/m1/s1

InChIKey

HGYTYZKWKUXRKA-MRXNPFEDSA-N

Compound name

1-[4-[3-amino-5-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3,3-difluoro-2H-indol-1-yl]ethanone

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]+	477.18788	206.0
[M+Na]+	499.16982	214.1
[M-H]-	475.17332	211.0
[M+NH4]+	494.21442	215.7
[M+K]+	515.14376	208.5
[M+H-H2O]+	459.17786	195.6
[M+HCOO]-	521.17880	211.1
[M+CH3COO]-	535.19445	212.5
[M+Na-2H]-	497.15527	201.5
[M]+	476.18005	201.3
[M]-	476.18115	201.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.18788

206.0

[M+Na]+

499.16982

214.1

[M-H]-

475.17332

211.0

[M+NH4]+

494.21442

215.7

[M+K]+

515.14376

208.5

[M+H-H2O]+

459.17786

195.6

[M+HCOO]-

521.17880

211.1

[M+CH3COO]-

535.19445

212.5

[M+Na-2H]-

497.15527

201.5

[M]+

476.18005

201.3

[M]-

476.18115

201.3

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

Jab-3068

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe