PubChemLite - Rpr-120844 (C22H24N4O4S2)

Structural Information

Molecular Formula

SMILES

CN([C@H]1CCN(C1=O)CC2=CSC(=C2)C(=N)N)S(=O)(=O)C3=CC4=C(C=CC(=C4)OC)C=C3

InChI

InChI=1S/C22H24N4O4S2/c1-25(19-7-8-26(22(19)27)12-14-9-20(21(23)24)31-13-14)32(28,29)18-6-4-15-3-5-17(30-2)10-16(15)11-18/h3-6,9-11,13,19H,7-8,12H2,1-2H3,(H3,23,24)/t19-/m0/s1

InChIKey

YQYYTNCSSDRJHZ-IBGZPJMESA-N

Compound name

4-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonyl-methylamino]-2-oxopyrrolidin-1-yl]methyl]thiophene-2-carboximidamide

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]+	473.13118	210.3
[M+Na]+	495.11312	217.1
[M-H]-	471.11662	220.7
[M+NH4]+	490.15772	221.7
[M+K]+	511.08706	212.1
[M+H-H2O]+	455.12116	203.8
[M+HCOO]-	517.12210	223.3
[M+CH3COO]-	531.13775	240.1
[M+Na-2H]-	493.09857	209.6
[M]+	472.12335	215.2
[M]-	472.12445	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.13118

210.3

[M+Na]+

495.11312

217.1

[M-H]-

471.11662

220.7

[M+NH4]+

490.15772

221.7

[M+K]+

511.08706

212.1

[M+H-H2O]+

455.12116

203.8

[M+HCOO]-

517.12210

223.3

[M+CH3COO]-

531.13775

240.1

[M+Na-2H]-

493.09857

209.6

[M]+

472.12335

215.2

[M]-

472.12445

215.2

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

Rpr-120844

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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