PubChemLite - (3r,4r,5s)-4-amino-1-(diisopropylcarbamoyl)-5-[(2-methylpropanoylamino)methyl]pyrrolidine-3-carboxylic acid (C17H32N4O4)

Structural Information

Molecular Formula

SMILES

CC(C)C(=O)NC[C@H]1[C@@H]([C@@H](CN1C(=O)N(C(C)C)C(C)C)C(=O)O)N

InChI

InChI=1S/C17H32N4O4/c1-9(2)15(22)19-7-13-14(18)12(16(23)24)8-20(13)17(25)21(10(3)4)11(5)6/h9-14H,7-8,18H2,1-6H3,(H,19,22)(H,23,24)/t12-,13+,14-/m1/s1

InChIKey

ZJVZHIACKIHPKK-HZSPNIEDSA-N

Compound name

(3R,4R,5S)-4-amino-1-[di(propan-2-yl)carbamoyl]-5-[(2-methylpropanoylamino)methyl]pyrrolidine-3-carboxylic 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]+	357.24965	189.7
[M+Na]+	379.23159	190.7
[M-H]-	355.23509	190.9
[M+NH4]+	374.27619	201.7
[M+K]+	395.20553	191.8
[M+H-H2O]+	339.23963	182.5
[M+HCOO]-	401.24057	205.1
[M+CH3COO]-	415.25622	227.6
[M+Na-2H]-	377.21704	180.1
[M]+	356.24182	187.8
[M]-	356.24292	187.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.24965

189.7

[M+Na]+

379.23159

190.7

[M-H]-

355.23509

190.9

[M+NH4]+

374.27619

201.7

[M+K]+

395.20553

191.8

[M+H-H2O]+

339.23963

182.5

[M+HCOO]-

401.24057

205.1

[M+CH3COO]-

415.25622

227.6

[M+Na-2H]-

377.21704

180.1

[M]+

356.24182

187.8

[M]-

356.24292

187.8

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

(3r,4r,5s)-4-amino-1-(diisopropylcarbamoyl)-5-[(2-methylpropanoylamino)methyl]pyrrolidine-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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