PubChemLite - 335679-69-1 (C17H30N2O4)

Structural Information

Molecular Formula

SMILES

CCC[C@@](C)([C@@H]([C@H]1[C@@H](C[C@@H](N1)C(=O)O)/C=C\C)NC(=O)C)OC

InChI

InChI=1S/C17H30N2O4/c1-6-8-12-10-13(16(21)22)19-14(12)15(18-11(3)20)17(4,23-5)9-7-2/h6,8,12-15,19H,7,9-10H2,1-5H3,(H,18,20)(H,21,22)/b8-6-/t12-,13-,14-,15-,17+/m1/s1

InChIKey

UUVKABIGWGMYCE-FLMGFEAJSA-N

Compound name

(2R,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-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]+	327.22783	182.3
[M+Na]+	349.20977	184.5
[M-H]-	325.21327	180.7
[M+NH4]+	344.25437	195.1
[M+K]+	365.18371	182.0
[M+H-H2O]+	309.21781	176.1
[M+HCOO]-	371.21875	195.6
[M+CH3COO]-	385.23440	208.5
[M+Na-2H]-	347.19522	178.0
[M]+	326.22000	180.8
[M]-	326.22110	180.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

327.22783

182.3

[M+Na]+

349.20977

184.5

[M-H]-

325.21327

180.7

[M+NH4]+

344.25437

195.1

[M+K]+

365.18371

182.0

[M+H-H2O]+

309.21781

176.1

[M+HCOO]-

371.21875

195.6

[M+CH3COO]-

385.23440

208.5

[M+Na-2H]-

347.19522

178.0

[M]+

326.22000

180.8

[M]-

326.22110

180.8

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

335679-69-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe