PubChemLite - 9-benzyl-1,5-bis[[4-(bromomethyl)phenyl]sulfonyl]-3-methylene-1,5,9-triazacyclododecane (C31H37Br2N3O4S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C31H37Br2N3O4S2/c1-26-23-35(41(37,38)30-13-9-27(21-32)10-14-30)19-5-17-34(25-29-7-3-2-4-8-29)18-6-20-36(24-26)42(39,40)31-15-11-28(22-33)12-16-31/h2-4,7-16H,1,5-6,17-25H2

InChIKey

RNMSGTIYKZTGHB-UHFFFAOYSA-N

Compound name

9-benzyl-1,5-bis[[4-(bromomethyl)phenyl]sulfonyl]-3-methylidene-1,5,9-triazacyclododecane

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]+	738.06648	200.1
[M+Na]+	760.04842	205.7
[M-H]-	736.05192	207.3
[M+NH4]+	755.09302	200.7
[M+K]+	776.02236	190.7
[M+H-H2O]+	720.05646	210.4
[M+HCOO]-	782.05740	198.7
[M+CH3COO]-	796.07305	253.7
[M+Na-2H]-	758.03387	202.7
[M]+	737.05865	229.4
[M]-	737.05975	229.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

738.06648

200.1

[M+Na]+

760.04842

205.7

[M-H]-

736.05192

207.3

[M+NH4]+

755.09302

200.7

[M+K]+

776.02236

190.7

[M+H-H2O]+

720.05646

210.4

[M+HCOO]-

782.05740

198.7

[M+CH3COO]-

796.07305

253.7

[M+Na-2H]-

758.03387

202.7

[M]+

737.05865

229.4

[M]-

737.05975

229.4

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

9-benzyl-1,5-bis[[4-(bromomethyl)phenyl]sulfonyl]-3-methylene-1,5,9-triazacyclododecane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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