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	202.8
[M+Na]+	499.16982	210.0
[M+NH4]+	494.21442	209.6
[M+K]+	515.14376	204.2
[M-H]-	475.17332	205.5
[M+Na-2H]-	497.15527	207.3
[M]+	476.18005	204.8
[M]-	476.18115	204.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.18788

202.8

[M+Na]+

499.16982

210.0

[M+NH4]+

494.21442

209.6

[M+K]+

515.14376

204.2

[M-H]-

475.17332

205.5

[M+Na-2H]-

497.15527

207.3

[M]+

476.18005

204.8

[M]-

476.18115

204.8

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