PubChemLite - Nsc701801 (C27H37N3O6S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CCN(CC(=C)C2)S(=O)(=O)C3=CC=C(C=C3)C)C(=O)OC(C)(C)C

InChI

InChI=1S/C27H37N3O6S2/c1-21-7-11-24(12-8-21)37(32,33)29-17-15-28(26(31)36-27(4,5)6)16-18-30(20-23(3)19-29)38(34,35)25-13-9-22(2)10-14-25/h7-14H,3,15-20H2,1-2,4-6H3

InChIKey

JPDKHVAYKKANFY-UHFFFAOYSA-N

Compound name

tert-butyl 9-methylidene-1,7-bis-(4-methylphenyl)sulfonyl-1,4,7-triazecane-4-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]+	564.21968	226.7
[M+Na]+	586.20162	230.3
[M-H]-	562.20512	228.4
[M+NH4]+	581.24622	224.7
[M+K]+	602.17556	225.4
[M+H-H2O]+	546.20966	220.9
[M+HCOO]-	608.21060	225.2
[M+CH3COO]-	622.22625	241.3
[M+Na-2H]-	584.18707	225.5
[M]+	563.21185	225.8
[M]-	563.21295	225.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.21968

226.7

[M+Na]+

586.20162

230.3

[M-H]-

562.20512

228.4

[M+NH4]+

581.24622

224.7

[M+K]+

602.17556

225.4

[M+H-H2O]+

546.20966

220.9

[M+HCOO]-

608.21060

225.2

[M+CH3COO]-

622.22625

241.3

[M+Na-2H]-

584.18707

225.5

[M]+

563.21185

225.8

[M]-

563.21295

225.8

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

Nsc701801

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe