108736-10-3 (C21H26N2O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1C(=O)N2[C@H]3CCC[C@H]3C[C@H]2C(=O)N1[C@@H](CCC4=CC=CC=C4)C(=O)O

InChI

InChI=1S/C21H26N2O4/c1-13-19(24)23-16-9-5-8-15(16)12-18(23)20(25)22(13)17(21(26)27)11-10-14-6-3-2-4-7-14/h2-4,6-7,13,15-18H,5,8-12H2,1H3,(H,26,27)/t13-,15-,16-,17-,18-/m0/s1

InChIKey

DZRWPCCIYKIPJW-HILJTLORSA-N

Compound name

(2S)-2-[(2S,6S,8S,11S)-11-methyl-9,12-dioxo-1,10-diazatricyclo[6.4.0.02,6]dodecan-10-yl]-4-phenylbutanoic acid

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]+	371.196546	190.4
[M+Na]+	393.178488	194.7
[M-H]-	369.181994	194.0
[M+NH4]+	388.223093	204.4
[M+K]+	409.152428	190.0
[M+H-H2O]+	353.186530	183.0
[M+HCOO]-	415.187471	201.1
[M+CH3COO]-	429.203121	216.8
[M+Na-2H]-	391.163936	184.2
[M]+	370.18872142	187.4
[M]-	370.18981858	187.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.196546

190.4

[M+Na]+

393.178488

194.7

[M-H]-

369.181994

194.0

[M+NH4]+

388.223093

204.4

[M+K]+

409.152428

190.0

[M+H-H2O]+

353.186530

183.0

[M+HCOO]-

415.187471

201.1

[M+CH3COO]-

429.203121

216.8

[M+Na-2H]-

391.163936

184.2

[M]+

370.18872142

187.4

[M]-

370.18981858

187.4

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

108736-10-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe