PubChemLite - Schembl12709520 (C32H48N2O8S)

Structural Information

Molecular Formula

SMILES

CCC(CCC1(OCCO1)C)CN(C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O)S(=O)(=O)C3=CC=C(C=C3)OC

InChI

InChI=1S/C32H48N2O8S/c1-7-24(17-18-32(5)40-19-20-41-32)22-34(43(37,38)27-15-13-26(39-6)14-16-27)23-29(35)28(21-25-11-9-8-10-12-25)33-30(36)42-31(2,3)4/h8-16,24,28-29,35H,7,17-23H2,1-6H3,(H,33,36)/t24?,28-,29+/m0/s1

InChIKey

UNKULIIRDVLGBJ-RENJQWLISA-N

Compound name

tert-butyl N-[(2S,3R)-4-[[2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-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]+	621.32038	248.5
[M+Na]+	643.30232	244.8
[M-H]-	619.30582	256.5
[M+NH4]+	638.34692	249.7
[M+K]+	659.27626	247.7
[M+H-H2O]+	603.31036	240.8
[M+HCOO]-	665.31130	255.5
[M+CH3COO]-	679.32695	263.7
[M+Na-2H]-	641.28777	247.7
[M]+	620.31255	256.8
[M]-	620.31365	256.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

621.32038

248.5

[M+Na]+

643.30232

244.8

[M-H]-

619.30582

256.5

[M+NH4]+

638.34692

249.7

[M+K]+

659.27626

247.7

[M+H-H2O]+

603.31036

240.8

[M+HCOO]-

665.31130

255.5

[M+CH3COO]-

679.32695

263.7

[M+Na-2H]-

641.28777

247.7

[M]+

620.31255

256.8

[M]-

620.31365

256.8

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

Schembl12709520

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe