PubChemLite - Nsc701798 (C26H35N3O6S2)

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)OC

InChI

InChI=1S/C26H35N3O6S2/c1-21-7-11-24(12-8-21)36(31,32)28-17-5-15-27(26(30)35-4)16-6-18-29(20-23(3)19-28)37(33,34)25-13-9-22(2)10-14-25/h7-14H,3,5-6,15-20H2,1-2,4H3

InChIKey

QPJXKLNBFPRMIL-UHFFFAOYSA-N

Compound name

methyl 7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane-1-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]+	550.20398	222.9
[M+Na]+	572.18592	226.5
[M-H]-	548.18942	225.0
[M+NH4]+	567.23052	221.1
[M+K]+	588.15986	221.2
[M+H-H2O]+	532.19396	217.0
[M+HCOO]-	594.19490	222.3
[M+CH3COO]-	608.21055	237.0
[M+Na-2H]-	570.17137	220.2
[M]+	549.19615	220.0
[M]-	549.19725	220.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.20398

222.9

[M+Na]+

572.18592

226.5

[M-H]-

548.18942

225.0

[M+NH4]+

567.23052

221.1

[M+K]+

588.15986

221.2

[M+H-H2O]+

532.19396

217.0

[M+HCOO]-

594.19490

222.3

[M+CH3COO]-

608.21055

237.0

[M+Na-2H]-

570.17137

220.2

[M]+

549.19615

220.0

[M]-

549.19725

220.0

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

Nsc701798

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe