PubChemLite - Isobutyl n-[2-hydroxy-3-[isobutoxycarbonyl-[(4-methoxyphenyl)methyl]amino]-1-phenylsulfanyl-propyl]-n-[(4-methoxyphenyl)methyl]carbamate (C35H46N2O7S)

Structural Information

Molecular Formula

SMILES

CC(C)COC(=O)N(CC1=CC=C(C=C1)OC)CC(C(N(CC2=CC=C(C=C2)OC)C(=O)OCC(C)C)SC3=CC=CC=C3)O

InChI

InChI=1S/C35H46N2O7S/c1-25(2)23-43-34(39)36(20-27-12-16-29(41-5)17-13-27)22-32(38)33(45-31-10-8-7-9-11-31)37(35(40)44-24-26(3)4)21-28-14-18-30(42-6)19-15-28/h7-19,25-26,32-33,38H,20-24H2,1-6H3

InChIKey

QIYPHELYQQFYAU-UHFFFAOYSA-N

Compound name

2-methylpropyl N-[2-hydroxy-3-[(4-methoxyphenyl)methyl-(2-methylpropoxycarbonyl)amino]-1-phenylsulfanylpropyl]-N-[(4-methoxyphenyl)methyl]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]+	639.30983	257.8
[M+Na]+	661.29177	253.0
[M-H]-	637.29527	265.3
[M+NH4]+	656.33637	257.3
[M+K]+	677.26571	253.7
[M+H-H2O]+	621.29981	245.5
[M+HCOO]-	683.30075	268.1
[M+CH3COO]-	697.31640	273.5
[M+Na-2H]-	659.27722	249.3
[M]+	638.30200	267.7
[M]-	638.30310	267.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.30983

257.8

[M+Na]+

661.29177

253.0

[M-H]-

637.29527

265.3

[M+NH4]+

656.33637

257.3

[M+K]+

677.26571

253.7

[M+H-H2O]+

621.29981

245.5

[M+HCOO]-

683.30075

268.1

[M+CH3COO]-

697.31640

273.5

[M+Na-2H]-

659.27722

249.3

[M]+

638.30200

267.7

[M]-

638.30310

267.7

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

Isobutyl n-[2-hydroxy-3-[isobutoxycarbonyl-[(4-methoxyphenyl)methyl]amino]-1-phenylsulfanyl-propyl]-n-[(4-methoxyphenyl)methyl]carbamate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe