PubChemLite - 1,4,7,10-tetraazacyclododecane-1,4,7-triaceticacid, 10-[(1r,2s)-2,3-dihydroxy-1-(hydroxymethyl)propyl]-, calcium salt (1:1),rel- (C18H34N4O9)

Structural Information

Molecular Formula

SMILES

C1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)O)[C@H](CO)[C@@H](CO)O)CC(=O)O

InChI

InChI=1S/C18H34N4O9/c23-12-14(15(25)13-24)22-7-5-20(10-17(28)29)3-1-19(9-16(26)27)2-4-21(6-8-22)11-18(30)31/h14-15,23-25H,1-13H2,(H,26,27)(H,28,29)(H,30,31)/t14-,15-/m1/s1

InChIKey

JZNZSKXIEDHOBD-HUUCEWRRSA-N

Compound name

2-[4,10-bis(carboxymethyl)-7-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-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]+	451.23985	199.9
[M+Na]+	473.22179	197.9
[M-H]-	449.22529	187.2
[M+NH4]+	468.26639	195.8
[M+K]+	489.19573	197.6
[M+H-H2O]+	433.22983	194.9
[M+HCOO]-	495.23077	198.1
[M+CH3COO]-	509.24642	215.5
[M+Na-2H]-	471.20724	190.9
[M]+	450.23202	190.9
[M]-	450.23312	190.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.23985

199.9

[M+Na]+

473.22179

197.9

[M-H]-

449.22529

187.2

[M+NH4]+

468.26639

195.8

[M+K]+

489.19573

197.6

[M+H-H2O]+

433.22983

194.9

[M+HCOO]-

495.23077

198.1

[M+CH3COO]-

509.24642

215.5

[M+Na-2H]-

471.20724

190.9

[M]+

450.23202

190.9

[M]-

450.23312

190.9

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

1,4,7,10-tetraazacyclododecane-1,4,7-triaceticacid, 10-[(1r,2s)-2,3-dihydroxy-1-(hydroxymethyl)propyl]-, calcium salt (1:1),rel-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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