PubChemLite - Schembl1602139 (C29H39N3O8S)

Structural Information

Molecular Formula

SMILES

CC(C)(CCC#N)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OC2COCOC2)O)S(=O)(=O)C3=CC=C(C=C3)OC

InChI

InChI=1S/C29H39N3O8S/c1-29(2,14-7-15-30)20-32(41(35,36)25-12-10-23(37-3)11-13-25)17-27(33)26(16-22-8-5-4-6-9-22)31-28(34)40-24-18-38-21-39-19-24/h4-6,8-13,24,26-27,33H,7,14,16-21H2,1-3H3,(H,31,34)/t26-,27+/m0/s1

InChIKey

INTLOFKNHDIACE-RRPNLBNLSA-N

Compound name

1,3-dioxan-5-yl N-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)-(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]+	590.25308	244.7
[M+Na]+	612.23502	244.1
[M-H]-	588.23852	250.3
[M+NH4]+	607.27962	242.8
[M+K]+	628.20896	244.4
[M+H-H2O]+	572.24306	228.0
[M+HCOO]-	634.24400	248.9
[M+CH3COO]-	648.25965	261.9
[M+Na-2H]-	610.22047	244.0
[M]+	589.24525	243.4
[M]-	589.24635	243.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

590.25308

244.7

[M+Na]+

612.23502

244.1

[M-H]-

588.23852

250.3

[M+NH4]+

607.27962

242.8

[M+K]+

628.20896

244.4

[M+H-H2O]+

572.24306

228.0

[M+HCOO]-

634.24400

248.9

[M+CH3COO]-

648.25965

261.9

[M+Na-2H]-

610.22047

244.0

[M]+

589.24525

243.4

[M]-

589.24635

243.4

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

Schembl1602139

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe