Jt002 (C20H24N4O5S)

Structural Information

Molecular Formula

SMILES

CO[C@H]1CN2C(=C(C=N2)S(=O)(=O)NC(=O)NC3=C4CCCC4=CC5=C3CCC5)OC1

InChI

InChI=1S/C20H24N4O5S/c1-28-14-10-24-19(29-11-14)17(9-21-24)30(26,27)23-20(25)22-18-15-6-2-4-12(15)8-13-5-3-7-16(13)18/h8-9,14H,2-7,10-11H2,1H3,(H2,22,23,25)/t14-/m0/s1

InChIKey

CNMWUSIUEKOFMW-AWEZNQCLSA-N

Compound name

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea

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]+	433.154006	194.7
[M+Na]+	455.135948	200.4
[M-H]-	431.139454	202.5
[M+NH4]+	450.180553	208.7
[M+K]+	471.109888	199.0
[M+H-H2O]+	415.143990	190.6
[M+HCOO]-	477.144931	206.0
[M+CH3COO]-	491.160581	203.7
[M+Na-2H]-	453.121396	195.5
[M]+	432.14618142	198.3
[M]-	432.14727858	198.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.154006

194.7

[M+Na]+

455.135948

200.4

[M-H]-

431.139454

202.5

[M+NH4]+

450.180553

208.7

[M+K]+

471.109888

199.0

[M+H-H2O]+

415.143990

190.6

[M+HCOO]-

477.144931

206.0

[M+CH3COO]-

491.160581

203.7

[M+Na-2H]-

453.121396

195.5

[M]+

432.14618142

198.3

[M]-

432.14727858

198.3

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

Jt002

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe