PubChemLite - Einecs 251-999-7 (C23H31N3O8)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)NC(CCCCNC(=O)OCC1=CC=CC=C1)C(=O)ON2C(=O)CCC2=O

InChI

InChI=1S/C23H31N3O8/c1-23(2,3)33-22(31)25-17(20(29)34-26-18(27)12-13-19(26)28)11-7-8-14-24-21(30)32-15-16-9-5-4-6-10-16/h4-6,9-10,17H,7-8,11-15H2,1-3H3,(H,24,30)(H,25,31)

InChIKey

YWLICOCXPNQJPC-UHFFFAOYSA-N

Compound name

(2,5-dioxopyrrolidin-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate

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]+	478.21840	210.3
[M+Na]+	500.20034	210.2
[M-H]-	476.20384	214.3
[M+NH4]+	495.24494	216.9
[M+K]+	516.17428	210.5
[M+H-H2O]+	460.20838	201.3
[M+HCOO]-	522.20932	227.2
[M+CH3COO]-	536.22497	237.6
[M+Na-2H]-	498.18579	207.5
[M]+	477.21057	214.7
[M]-	477.21167	214.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.21840

210.3

[M+Na]+

500.20034

210.2

[M-H]-

476.20384

214.3

[M+NH4]+

495.24494

216.9

[M+K]+

516.17428

210.5

[M+H-H2O]+

460.20838

201.3

[M+HCOO]-

522.20932

227.2

[M+CH3COO]-

536.22497

237.6

[M+Na-2H]-

498.18579

207.5

[M]+

477.21057

214.7

[M]-

477.21167

214.7

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

Einecs 251-999-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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