PubChemLite - 54613-99-9 (C19H27ClN2O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)NC(CCCCNC(=O)OCC1=CC=CC=C1Cl)C(=O)O

InChI

InChI=1S/C19H27ClN2O6/c1-19(2,3)28-18(26)22-15(16(23)24)10-6-7-11-21-17(25)27-12-13-8-4-5-9-14(13)20/h4-5,8-9,15H,6-7,10-12H2,1-3H3,(H,21,25)(H,22,26)(H,23,24)

InChIKey

ATUMDPHEFWGCJF-UHFFFAOYSA-N

Compound name

6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic 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]+	415.16304	196.4
[M+Na]+	437.14498	199.0
[M-H]-	413.14848	197.8
[M+NH4]+	432.18958	206.3
[M+K]+	453.11892	196.7
[M+H-H2O]+	397.15302	189.9
[M+HCOO]-	459.15396	210.3
[M+CH3COO]-	473.16961	224.3
[M+Na-2H]-	435.13043	195.4
[M]+	414.15521	202.4
[M]-	414.15631	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.16304

196.4

[M+Na]+

437.14498

199.0

[M-H]-

413.14848

197.8

[M+NH4]+

432.18958

206.3

[M+K]+

453.11892

196.7

[M+H-H2O]+

397.15302

189.9

[M+HCOO]-

459.15396

210.3

[M+CH3COO]-

473.16961

224.3

[M+Na-2H]-

435.13043

195.4

[M]+

414.15521

202.4

[M]-

414.15631

202.4

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

54613-99-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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