PubChemLite - 868540-15-2 (C37H47N3O6)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OCC2=CC=CC=C2)NC(=O)[C@H](CCC3=CC=CC=C3)NC(=O)OC(C)(C)C

InChI

InChI=1S/C37H47N3O6/c1-26(2)23-31(38-33(41)30(40-36(44)46-37(3,4)5)22-21-27-15-9-6-10-16-27)34(42)39-32(24-28-17-11-7-12-18-28)35(43)45-25-29-19-13-8-14-20-29/h6-20,26,30-32H,21-25H2,1-5H3,(H,38,41)(H,39,42)(H,40,44)/t30-,31-,32-/m0/s1

InChIKey

AKIABKDAWVWIHO-CPCREDONSA-N

Compound name

benzyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoyl]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]+	630.35378	255.1
[M+Na]+	652.33572	248.2
[M-H]-	628.33922	261.0
[M+NH4]+	647.38032	253.1
[M+K]+	668.30966	248.0
[M+H-H2O]+	612.34376	243.1
[M+HCOO]-	674.34470	268.2
[M+CH3COO]-	688.36035	272.7
[M+Na-2H]-	650.32117	248.8
[M]+	629.34595	256.8
[M]-	629.34705	256.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

630.35378

255.1

[M+Na]+

652.33572

248.2

[M-H]-

628.33922

261.0

[M+NH4]+

647.38032

253.1

[M+K]+

668.30966

248.0

[M+H-H2O]+

612.34376

243.1

[M+HCOO]-

674.34470

268.2

[M+CH3COO]-

688.36035

272.7

[M+Na-2H]-

650.32117

248.8

[M]+

629.34595

256.8

[M]-

629.34705

256.8

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

868540-15-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe