PubChemLite - Chembl409699 (C26H35N3O5S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCCN(CC(=C)C2)S(=O)(=O)C3=CC=C(C=C3)C)C(=O)C

InChI

InChI=1S/C26H35N3O5S2/c1-21-7-11-25(12-8-21)35(31,32)28-17-5-15-27(24(4)30)16-6-18-29(20-23(3)19-28)36(33,34)26-13-9-22(2)10-14-26/h7-14H,3,5-6,15-20H2,1-2,4H3

InChIKey

VAXVKXWVJVLSLV-UHFFFAOYSA-N

Compound name

1-[7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]ethanone

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]+	534.20912	219.9
[M+Na]+	556.19106	223.9
[M-H]-	532.19456	222.1
[M+NH4]+	551.23566	218.9
[M+K]+	572.16500	217.9
[M+H-H2O]+	516.19910	214.1
[M+HCOO]-	578.20004	219.2
[M+CH3COO]-	592.21569	235.4
[M+Na-2H]-	554.17651	216.7
[M]+	533.20129	215.8
[M]-	533.20239	215.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.20912

219.9

[M+Na]+

556.19106

223.9

[M-H]-

532.19456

222.1

[M+NH4]+

551.23566

218.9

[M+K]+

572.16500

217.9

[M+H-H2O]+

516.19910

214.1

[M+HCOO]-

578.20004

219.2

[M+CH3COO]-

592.21569

235.4

[M+Na-2H]-

554.17651

216.7

[M]+

533.20129

215.8

[M]-

533.20239

215.8

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

Chembl409699

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe