PubChemLite - 1,5,9-triazacyclododecane, 1,5-bis[(4-aminophenyl)sulfonyl]-3-methylene-9-(phenylmethyl)- (C29H37N5O4S2)

Structural Information

Molecular Formula

SMILES

C=C1CN(CCCN(CCCN(C1)S(=O)(=O)C2=CC=C(C=C2)N)CC3=CC=CC=C3)S(=O)(=O)C4=CC=C(C=C4)N

InChI

InChI=1S/C29H37N5O4S2/c1-24-21-33(39(35,36)28-13-9-26(30)10-14-28)19-5-17-32(23-25-7-3-2-4-8-25)18-6-20-34(22-24)40(37,38)29-15-11-27(31)12-16-29/h2-4,7-16H,1,5-6,17-23,30-31H2

InChIKey

IDNFRGNSOBGJLQ-UHFFFAOYSA-N

Compound name

4-[[5-(4-aminophenyl)sulfonyl-9-benzyl-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]aniline

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]+	584.23598	230.0
[M+Na]+	606.21792	232.5
[M-H]-	582.22142	233.3
[M+NH4]+	601.26252	225.3
[M+K]+	622.19186	224.4
[M+H-H2O]+	566.22596	222.7
[M+HCOO]-	628.22690	230.9
[M+CH3COO]-	642.24255	248.1
[M+Na-2H]-	604.20337	229.4
[M]+	583.22815	221.0
[M]-	583.22925	221.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.23598

230.0

[M+Na]+

606.21792

232.5

[M-H]-

582.22142

233.3

[M+NH4]+

601.26252

225.3

[M+K]+

622.19186

224.4

[M+H-H2O]+

566.22596

222.7

[M+HCOO]-

628.22690

230.9

[M+CH3COO]-

642.24255

248.1

[M+Na-2H]-

604.20337

229.4

[M]+

583.22815

221.0

[M]-

583.22925

221.0

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

1,5,9-triazacyclododecane, 1,5-bis[(4-aminophenyl)sulfonyl]-3-methylene-9-(phenylmethyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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