PubChemLite - 150767-07-0 (C31H39N3O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)NN(CC1=CC=C(C=C1)OC)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)O

InChI

InChI=1S/C31H39N3O6/c1-31(2,3)40-30(37)33-34(20-24-15-17-26(38-4)18-16-24)21-28(35)27(19-23-11-7-5-8-12-23)32-29(36)39-22-25-13-9-6-10-14-25/h5-18,27-28,35H,19-22H2,1-4H3,(H,32,36)(H,33,37)/t27-,28-/m0/s1

InChIKey

LOIABMTYLFCASN-NSOVKSMOSA-N

Compound name

benzyl N-[(2S,3S)-3-hydroxy-4-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-1-phenylbutan-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]+	550.29118	233.9
[M+Na]+	572.27312	230.7
[M-H]-	548.27662	241.1
[M+NH4]+	567.31772	235.8
[M+K]+	588.24706	230.4
[M+H-H2O]+	532.28116	221.9
[M+HCOO]-	594.28210	251.5
[M+CH3COO]-	608.29775	256.9
[M+Na-2H]-	570.25857	232.7
[M]+	549.28335	237.2
[M]-	549.28445	237.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.29118

233.9

[M+Na]+

572.27312

230.7

[M-H]-

548.27662

241.1

[M+NH4]+

567.31772

235.8

[M+K]+

588.24706

230.4

[M+H-H2O]+

532.28116

221.9

[M+HCOO]-

594.28210

251.5

[M+CH3COO]-

608.29775

256.9

[M+Na-2H]-

570.25857

232.7

[M]+

549.28335

237.2

[M]-

549.28445

237.2

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

150767-07-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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