PubChemLite - Rx-77368 (C18H26N6O4)

Structural Information

Molecular Formula

SMILES

CC1(CCN([C@@H]1C(=O)N)C(=O)[C@H](CC2=CN=CN2)NC(=O)[C@@H]3CCC(=O)N3)C

InChI

InChI=1S/C18H26N6O4/c1-18(2)5-6-24(14(18)15(19)26)17(28)12(7-10-8-20-9-21-10)23-16(27)11-3-4-13(25)22-11/h8-9,11-12,14H,3-7H2,1-2H3,(H2,19,26)(H,20,21)(H,22,25)(H,23,27)/t11-,12-,14+/m0/s1

InChIKey

ZEQAPQNFHVYDEL-SGMGOOAPSA-N

Compound name

(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]-3,3-dimethylpyrrolidine-2-carboxamide

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]+	391.20882	189.4
[M+Na]+	413.19076	191.0
[M-H]-	389.19426	191.9
[M+NH4]+	408.23536	199.5
[M+K]+	429.16470	188.8
[M+H-H2O]+	373.19880	181.3
[M+HCOO]-	435.19974	201.5
[M+CH3COO]-	449.21539	218.6
[M+Na-2H]-	411.17621	181.8
[M]+	390.20099	182.5
[M]-	390.20209	182.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.20882

189.4

[M+Na]+

413.19076

191.0

[M-H]-

389.19426

191.9

[M+NH4]+

408.23536

199.5

[M+K]+

429.16470

188.8

[M+H-H2O]+

373.19880

181.3

[M+HCOO]-

435.19974

201.5

[M+CH3COO]-

449.21539

218.6

[M+Na-2H]-

411.17621

181.8

[M]+

390.20099

182.5

[M]-

390.20209

182.5

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

Rx-77368

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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