PubChemLite - Schembl11988967 (C27H34N2O5S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2)O)S(=O)(=O)C3=CC=CS3

InChI

InChI=1S/C27H34N2O5S2/c1-21(2)15-16-29(36(32,33)26-14-9-17-35-26)19-25(30)24(18-22-10-5-3-6-11-22)28-27(31)34-20-23-12-7-4-8-13-23/h3-14,17,21,24-25,30H,15-16,18-20H2,1-2H3,(H,28,31)/t24-,25+/m0/s1

InChIKey

RUKNLJSJGCCSRM-LOSJGSFVSA-N

Compound name

benzyl N-[(2S,3R)-3-hydroxy-4-[3-methylbutyl(thiophen-2-ylsulfonyl)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]+	531.19818	227.7
[M+Na]+	553.18012	226.7
[M-H]-	529.18362	234.8
[M+NH4]+	548.22472	233.5
[M+K]+	569.15406	222.7
[M+H-H2O]+	513.18816	218.6
[M+HCOO]-	575.18910	236.2
[M+CH3COO]-	589.20475	244.2
[M+Na-2H]-	551.16557	224.9
[M]+	530.19035	232.5
[M]-	530.19145	232.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.19818

227.7

[M+Na]+

553.18012

226.7

[M-H]-

529.18362

234.8

[M+NH4]+

548.22472

233.5

[M+K]+

569.15406

222.7

[M+H-H2O]+

513.18816

218.6

[M+HCOO]-

575.18910

236.2

[M+CH3COO]-

589.20475

244.2

[M+Na-2H]-

551.16557

224.9

[M]+

530.19035

232.5

[M]-

530.19145

232.5

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

Schembl11988967

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe