PubChemLite - Nsc668458 (C24H32N4O7S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2C=C(N=C2)CC(C(=O)N3CCCC3C(=O)OC)NC(=O)OC(C)(C)C

InChI

InChI=1S/C24H32N4O7S/c1-16-8-10-18(11-9-16)36(32,33)27-14-17(25-15-27)13-19(26-23(31)35-24(2,3)4)21(29)28-12-6-7-20(28)22(30)34-5/h8-11,14-15,19-20H,6-7,12-13H2,1-5H3,(H,26,31)

InChIKey

ZEVDQUKAHQXLHH-UHFFFAOYSA-N

Compound name

methyl 1-[3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate

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]+	521.20644	221.2
[M+Na]+	543.18838	223.5
[M-H]-	519.19188	227.7
[M+NH4]+	538.23298	226.4
[M+K]+	559.16232	222.9
[M+H-H2O]+	503.19642	213.9
[M+HCOO]-	565.19736	229.9
[M+CH3COO]-	579.21301	239.9
[M+Na-2H]-	541.17383	217.1
[M]+	520.19861	227.1
[M]-	520.19971	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.20644

221.2

[M+Na]+

543.18838

223.5

[M-H]-

519.19188

227.7

[M+NH4]+

538.23298

226.4

[M+K]+

559.16232

222.9

[M+H-H2O]+

503.19642

213.9

[M+HCOO]-

565.19736

229.9

[M+CH3COO]-

579.21301

239.9

[M+Na-2H]-

541.17383

217.1

[M]+

520.19861

227.1

[M]-

520.19971

227.1

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

Nsc668458

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe