PubChemLite - Schembl12156747 (C29H33N3O5S2)

Structural Information

Molecular Formula

SMILES

CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2)O)S(=O)(=O)C3=CC4=C(C=C3)N=CS4

InChI

InChI=1S/C29H33N3O5S2/c1-21(2)17-32(39(35,36)24-13-14-25-28(16-24)38-20-30-25)18-27(33)26(15-22-9-5-3-6-10-22)31-29(34)37-19-23-11-7-4-8-12-23/h3-14,16,20-21,26-27,33H,15,17-19H2,1-2H3,(H,31,34)/t26-,27+/m0/s1

InChIKey

HWLNIVPKKZACCH-RRPNLBNLSA-N

Compound name

benzyl N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-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]+	568.19344	231.9
[M+Na]+	590.17538	232.7
[M-H]-	566.17888	239.1
[M+NH4]+	585.21998	236.0
[M+K]+	606.14932	228.6
[M+H-H2O]+	550.18342	222.9
[M+HCOO]-	612.18436	239.8
[M+CH3COO]-	626.20001	251.1
[M+Na-2H]-	588.16083	232.7
[M]+	567.18561	238.4
[M]-	567.18671	238.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.19344

231.9

[M+Na]+

590.17538

232.7

[M-H]-

566.17888

239.1

[M+NH4]+

585.21998

236.0

[M+K]+

606.14932

228.6

[M+H-H2O]+

550.18342

222.9

[M+HCOO]-

612.18436

239.8

[M+CH3COO]-

626.20001

251.1

[M+Na-2H]-

588.16083

232.7

[M]+

567.18561

238.4

[M]-

567.18671

238.4

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

Schembl12156747

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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