PubChemLite - Schembl13250726 (C29H34N4O6S2)

Structural Information

Molecular Formula

SMILES

CC1=NC(=CO1)C2=CC=C(C=C2)S(=O)(=O)N(C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O)CC(C)C

InChI

InChI=1S/C29H34N4O6S2/c1-20(2)15-33(41(36,37)25-11-9-23(10-12-25)27-18-38-21(3)31-27)16-28(34)26(13-22-7-5-4-6-8-22)32-29(35)39-17-24-14-30-19-40-24/h4-12,14,18-20,26,28,34H,13,15-17H2,1-3H3,(H,32,35)/t26-,28+/m0/s1

InChIKey

WRHUESAPQXQOSD-XTEPFMGCSA-N

Compound name

1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonyl-(2-methylpropyl)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]+	599.19924	239.5
[M+Na]+	621.18118	241.4
[M-H]-	597.18468	250.5
[M+NH4]+	616.22578	241.1
[M+K]+	637.15512	239.4
[M+H-H2O]+	581.18922	231.3
[M+HCOO]-	643.19016	248.7
[M+CH3COO]-	657.20581	255.3
[M+Na-2H]-	619.16663	237.0
[M]+	598.19141	248.4
[M]-	598.19251	248.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.19924

239.5

[M+Na]+

621.18118

241.4

[M-H]-

597.18468

250.5

[M+NH4]+

616.22578

241.1

[M+K]+

637.15512

239.4

[M+H-H2O]+

581.18922

231.3

[M+HCOO]-

643.19016

248.7

[M+CH3COO]-

657.20581

255.3

[M+Na-2H]-

619.16663

237.0

[M]+

598.19141

248.4

[M]-

598.19251

248.4

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

Schembl13250726

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe