PubChemLite - Nsc681084 (C26H40N4O6S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CCN(CCN(CC2)CCO)S(=O)(=O)C3=CC=C(C=C3)C)CCO

InChI

InChI=1S/C26H40N4O6S2/c1-23-3-7-25(8-4-23)37(33,34)29-15-11-27(19-21-31)13-17-30(18-14-28(12-16-29)20-22-32)38(35,36)26-9-5-24(2)6-10-26/h3-10,31-32H,11-22H2,1-2H3

InChIKey

LSUNYLPUFMGRRD-UHFFFAOYSA-N

Compound name

2-[7-(2-hydroxyethyl)-4,10-bis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododec-1-yl]ethanol

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]+	569.24623	226.8
[M+Na]+	591.22817	228.9
[M-H]-	567.23167	224.7
[M+NH4]+	586.27277	221.6
[M+K]+	607.20211	222.5
[M+H-H2O]+	551.23621	220.7
[M+HCOO]-	613.23715	222.8
[M+CH3COO]-	627.25280	237.3
[M+Na-2H]-	589.21362	224.4
[M]+	568.23840	222.7
[M]-	568.23950	222.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.24623

226.8

[M+Na]+

591.22817

228.9

[M-H]-

567.23167

224.7

[M+NH4]+

586.27277

221.6

[M+K]+

607.20211

222.5

[M+H-H2O]+

551.23621

220.7

[M+HCOO]-

613.23715

222.8

[M+CH3COO]-

627.25280

237.3

[M+Na-2H]-

589.21362

224.4

[M]+

568.23840

222.7

[M]-

568.23950

222.7

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

Nsc681084

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe