PubChemLite - 160825-49-0 (C16H27N3O7)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@@H](C(=O)NCCCC[C@@H](C(=O)O)N)NC(=O)C1C(O1)C(=O)O

InChI

InChI=1S/C16H27N3O7/c1-8(2)7-10(19-14(21)11-12(26-11)16(24)25)13(20)18-6-4-3-5-9(17)15(22)23/h8-12H,3-7,17H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)/t9-,10-,11?,12?/m0/s1

InChIKey

ZVGQDSFLALZVNS-JYBOHDQNSA-N

Compound name

3-[[(2S)-1-[[(5S)-5-amino-5-carboxypentyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-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]+	374.19218	181.9
[M+Na]+	396.17412	183.8
[M-H]-	372.17762	182.9
[M+NH4]+	391.21872	185.3
[M+K]+	412.14806	182.4
[M+H-H2O]+	356.18216	174.7
[M+HCOO]-	418.18310	196.9
[M+CH3COO]-	432.19875	225.6
[M+Na-2H]-	394.15957	176.7
[M]+	373.18435	185.3
[M]-	373.18545	185.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

374.19218

181.9

[M+Na]+

396.17412

183.8

[M-H]-

372.17762

182.9

[M+NH4]+

391.21872

185.3

[M+K]+

412.14806

182.4

[M+H-H2O]+

356.18216

174.7

[M+HCOO]-

418.18310

196.9

[M+CH3COO]-

432.19875

225.6

[M+Na-2H]-

394.15957

176.7

[M]+

373.18435

185.3

[M]-

373.18545

185.3

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

160825-49-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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