PubChemLite - Chembl94078 (C28H40N2O5)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O

InChI

InChI=1S/C28H40N2O5/c1-27(2,3)34-25(32)29-22(17-20-13-9-7-10-14-20)19-24(31)23(18-21-15-11-8-12-16-21)30-26(33)35-28(4,5)6/h7-16,22-24,31H,17-19H2,1-6H3,(H,29,32)(H,30,33)/t22-,23-,24-/m0/s1

InChIKey

OOIYXWDMQADHBI-HJOGWXRNSA-N

Compound name

tert-butyl N-[(2S,3S,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]carbamate

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]+	485.30101	220.9
[M+Na]+	507.28295	218.7
[M-H]-	483.28645	224.0
[M+NH4]+	502.32755	226.1
[M+K]+	523.25689	217.7
[M+H-H2O]+	467.29099	211.9
[M+HCOO]-	529.29193	234.4
[M+CH3COO]-	543.30758	241.1
[M+Na-2H]-	505.26840	219.1
[M]+	484.29318	222.7
[M]-	484.29428	222.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.30101

220.9

[M+Na]+

507.28295

218.7

[M-H]-

483.28645

224.0

[M+NH4]+

502.32755

226.1

[M+K]+

523.25689

217.7

[M+H-H2O]+

467.29099

211.9

[M+HCOO]-

529.29193

234.4

[M+CH3COO]-

543.30758

241.1

[M+Na-2H]-

505.26840

219.1

[M]+

484.29318

222.7

[M]-

484.29428

222.7

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

Chembl94078

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe