Tri-tert-butyl 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetate (C28H52N4O8)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)O

InChI

InChI=1S/C28H52N4O8/c1-26(2,3)38-23(35)19-30-12-10-29(18-22(33)34)11-13-31(20-24(36)39-27(4,5)6)15-17-32(16-14-30)21-25(37)40-28(7,8)9/h10-21H2,1-9H3,(H,33,34)

InChIKey

RVUXZXMKYMSWOM-UHFFFAOYSA-N

Compound name

2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

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]+	573.38582	229.6
[M+Na]+	595.36776	228.0
[M-H]-	571.37126	223.2
[M+NH4]+	590.41236	224.9
[M+K]+	611.34170	229.5
[M+H-H2O]+	555.37580	225.5
[M+HCOO]-	617.37674	227.9
[M+CH3COO]-	631.39239	246.6
[M+Na-2H]-	593.35321	225.1
[M]+	572.37799	229.9
[M]-	572.37909	229.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.38582

229.6

[M+Na]+

595.36776

228.0

[M-H]-

571.37126

223.2

[M+NH4]+

590.41236

224.9

[M+K]+

611.34170

229.5

[M+H-H2O]+

555.37580

225.5

[M+HCOO]-

617.37674

227.9

[M+CH3COO]-

631.39239

246.6

[M+Na-2H]-

593.35321

225.1

[M]+

572.37799

229.9

[M]-

572.37909

229.9

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

Tri-tert-butyl 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe