PubChemLite - Jarin-1 (C28H29N3O4)

Structural Information

Molecular Formula

SMILES

COCCC(=O)N1C[C@@H]2C[C@H](C1)C3=CC=C(C(=O)N3C2)NC(=O)C4=CC=C(C=C4)C5=CC=CC=C5

InChI

InChI=1S/C28H29N3O4/c1-35-14-13-26(32)30-16-19-15-23(18-30)25-12-11-24(28(34)31(25)17-19)29-27(33)22-9-7-21(8-10-22)20-5-3-2-4-6-20/h2-12,19,23H,13-18H2,1H3,(H,29,33)/t19-,23+/m0/s1

InChIKey

LMVUVKIGGHXSJX-WMZHIEFXSA-N

Compound name

N-[(1R,9S)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-phenylbenzamide

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]+	472.22310	213.5
[M+Na]+	494.20504	216.5
[M-H]-	470.20854	218.8
[M+NH4]+	489.24964	219.4
[M+K]+	510.17898	210.6
[M+H-H2O]+	454.21308	200.4
[M+HCOO]-	516.21402	224.5
[M+CH3COO]-	530.22967	218.9
[M+Na-2H]-	492.19049	214.8
[M]+	471.21527	212.1
[M]-	471.21637	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.22310

213.5

[M+Na]+

494.20504

216.5

[M-H]-

470.20854

218.8

[M+NH4]+

489.24964

219.4

[M+K]+

510.17898

210.6

[M+H-H2O]+

454.21308

200.4

[M+HCOO]-

516.21402

224.5

[M+CH3COO]-

530.22967

218.9

[M+Na-2H]-

492.19049

214.8

[M]+

471.21527

212.1

[M]-

471.21637

212.1

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

Jarin-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe