PubChemLite - 2-heptenoic acid, 7-amino-4-[[(2s)-2-[[(1,1-dimethylethoxy)carbonyl]amino]-1-oxo-3-phenylpropyl]amino]-7-oxo-, methyl ester, (2e,4s)- (C22H31N3O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)N)/C=C/C(=O)OC

InChI

InChI=1S/C22H31N3O6/c1-22(2,3)31-21(29)25-17(14-15-8-6-5-7-9-15)20(28)24-16(10-12-18(23)26)11-13-19(27)30-4/h5-9,11,13,16-17H,10,12,14H2,1-4H3,(H2,23,26)(H,24,28)(H,25,29)/b13-11+/t16-,17-/m0/s1

InChIKey

GKQPCLHPNCSOCL-NSNJOPQOSA-N

Compound name

methyl (E,4S)-7-amino-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate

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]+	434.22856	206.0
[M+Na]+	456.21050	205.1
[M-H]-	432.21400	207.2
[M+NH4]+	451.25510	213.5
[M+K]+	472.18444	205.1
[M+H-H2O]+	416.21854	197.4
[M+HCOO]-	478.21948	223.4
[M+CH3COO]-	492.23513	235.1
[M+Na-2H]-	454.19595	202.0
[M]+	433.22073	207.5
[M]-	433.22183	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.22856

206.0

[M+Na]+

456.21050

205.1

[M-H]-

432.21400

207.2

[M+NH4]+

451.25510

213.5

[M+K]+

472.18444

205.1

[M+H-H2O]+

416.21854

197.4

[M+HCOO]-

478.21948

223.4

[M+CH3COO]-

492.23513

235.1

[M+Na-2H]-

454.19595

202.0

[M]+

433.22073

207.5

[M]-

433.22183

207.5

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

2-heptenoic acid, 7-amino-4-[[(2s)-2-[[(1,1-dimethylethoxy)carbonyl]amino]-1-oxo-3-phenylpropyl]amino]-7-oxo-, methyl ester, (2e,4s)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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