PubChemLite - Wrr-204 (C34H36N2O6S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CC[C@@H](CCS(=O)(=O)OC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4

InChI

InChI=1S/C34H36N2O6S/c37-33(32(25-28-15-7-2-8-16-28)36-34(38)41-26-29-17-9-3-10-18-29)35-30(22-21-27-13-5-1-6-14-27)23-24-43(39,40)42-31-19-11-4-12-20-31/h1-20,30,32H,21-26H2,(H,35,37)(H,36,38)/t30-,32-/m0/s1

InChIKey

SUGQHICXCRBQOI-CDZUIXILSA-N

Compound name

phenyl (3S)-5-phenyl-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentane-1-sulfonate

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]+	601.23671	242.6
[M+Na]+	623.21865	239.7
[M-H]-	599.22215	251.7
[M+NH4]+	618.26325	242.1
[M+K]+	639.19259	235.4
[M+H-H2O]+	583.22669	229.8
[M+HCOO]-	645.22763	255.6
[M+CH3COO]-	659.24328	257.1
[M+Na-2H]-	621.20410	243.0
[M]+	600.22888	245.5
[M]-	600.22998	245.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.23671

242.6

[M+Na]+

623.21865

239.7

[M-H]-

599.22215

251.7

[M+NH4]+

618.26325

242.1

[M+K]+

639.19259

235.4

[M+H-H2O]+

583.22669

229.8

[M+HCOO]-

645.22763

255.6

[M+CH3COO]-

659.24328

257.1

[M+Na-2H]-

621.20410

243.0

[M]+

600.22888

245.5

[M]-

600.22998

245.5

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

Wrr-204

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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