PubChemLite - Chembl2204623 (C23H36N2O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H36N2O5/c1-15(2)18(25-21(28)30-23(6,7)8)19(26)24-17(20(27)29-22(3,4)5)14-16-12-10-9-11-13-16/h9-13,15,17-18H,14H2,1-8H3,(H,24,26)(H,25,28)/t17-,18-/m0/s1

InChIKey

WHGXIKNUIYLRES-ROUUACIJSA-N

Compound name

tert-butyl (2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylpropanoate

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]+	421.26970	203.4
[M+Na]+	443.25164	203.2
[M-H]-	419.25514	205.4
[M+NH4]+	438.29624	212.6
[M+K]+	459.22558	204.1
[M+H-H2O]+	403.25968	196.2
[M+HCOO]-	465.26062	218.1
[M+CH3COO]-	479.27627	232.9
[M+Na-2H]-	441.23709	200.8
[M]+	420.26187	206.8
[M]-	420.26297	206.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.26970

203.4

[M+Na]+

443.25164

203.2

[M-H]-

419.25514

205.4

[M+NH4]+

438.29624

212.6

[M+K]+

459.22558

204.1

[M+H-H2O]+

403.25968

196.2

[M+HCOO]-

465.26062

218.1

[M+CH3COO]-

479.27627

232.9

[M+Na-2H]-

441.23709

200.8

[M]+

420.26187

206.8

[M]-

420.26297

206.8

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

Chembl2204623

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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