PubChemLite - Benzyl-[(benzyl-isobutoxycarbonyl-amino)-hydroxy-phenylsulfanyl-propyl]-carbamic acid isobutyl ester (C33H42N2O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C33H42N2O5S/c1-25(2)23-39-32(37)34(20-27-14-8-5-9-15-27)22-30(36)31(41-29-18-12-7-13-19-29)35(33(38)40-24-26(3)4)21-28-16-10-6-11-17-28/h5-19,25-26,30-31,36H,20-24H2,1-4H3

InChIKey

XSNRGYUJIAIZKA-UHFFFAOYSA-N

Compound name

2-methylpropyl N-benzyl-N-[3-[benzyl(2-methylpropoxycarbonyl)amino]-2-hydroxy-1-phenylsulfanylpropyl]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]+	579.28871	244.9
[M+Na]+	601.27065	240.1
[M-H]-	577.27415	252.2
[M+NH4]+	596.31525	246.6
[M+K]+	617.24459	238.9
[M+H-H2O]+	561.27869	233.0
[M+HCOO]-	623.27963	255.5
[M+CH3COO]-	637.29528	261.5
[M+Na-2H]-	599.25610	237.7
[M]+	578.28088	250.6
[M]-	578.28198	250.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.28871

244.9

[M+Na]+

601.27065

240.1

[M-H]-

577.27415

252.2

[M+NH4]+

596.31525

246.6

[M+K]+

617.24459

238.9

[M+H-H2O]+

561.27869

233.0

[M+HCOO]-

623.27963

255.5

[M+CH3COO]-

637.29528

261.5

[M+Na-2H]-

599.25610

237.7

[M]+

578.28088

250.6

[M]-

578.28198

250.6

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

Benzyl-[(benzyl-isobutoxycarbonyl-amino)-hydroxy-phenylsulfanyl-propyl]-carbamic acid isobutyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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