PubChemLite - 1-[[(1r)-2-[(2s)-2-(tert-butoxycarbonylamino)propanoyl]cyclopentanecarbonyl]amino]cyclopropanecarboxylic acid (C18H28N2O6)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)C1CCC[C@H]1C(=O)NC2(CC2)C(=O)O)NC(=O)OC(C)(C)C

InChI

InChI=1S/C18H28N2O6/c1-10(19-16(25)26-17(2,3)4)13(21)11-6-5-7-12(11)14(22)20-18(8-9-18)15(23)24/h10-12H,5-9H2,1-4H3,(H,19,25)(H,20,22)(H,23,24)/t10-,11?,12+/m0/s1

InChIKey

DBQMVEUGAVLRSY-ASKATJPDSA-N

Compound name

1-[[(1R)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]cyclopentanecarbonyl]amino]cyclopropane-1-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]+	369.20201	178.6
[M+Na]+	391.18395	181.4
[M-H]-	367.18745	183.5
[M+NH4]+	386.22855	188.2
[M+K]+	407.15789	180.1
[M+H-H2O]+	351.19199	175.1
[M+HCOO]-	413.19293	194.0
[M+CH3COO]-	427.20858	219.1
[M+Na-2H]-	389.16940	176.9
[M]+	368.19418	180.9
[M]-	368.19528	180.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.20201

178.6

[M+Na]+

391.18395

181.4

[M-H]-

367.18745

183.5

[M+NH4]+

386.22855

188.2

[M+K]+

407.15789

180.1

[M+H-H2O]+

351.19199

175.1

[M+HCOO]-

413.19293

194.0

[M+CH3COO]-

427.20858

219.1

[M+Na-2H]-

389.16940

176.9

[M]+

368.19418

180.9

[M]-

368.19528

180.9

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

1-[[(1r)-2-[(2s)-2-(tert-butoxycarbonylamino)propanoyl]cyclopentanecarbonyl]amino]cyclopropanecarboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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