PubChemLite - Calteridol (C17H32N4O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C17H32N4O7/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)

InChIKey

IQUHNCOJRJBMSU-UHFFFAOYSA-N

Compound name

2-[4,7-bis(carboxymethyl)-10-(2-hydroxypropyl)-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]+	405.23438	193.0
[M+Na]+	427.21632	193.0
[M-H]-	403.21982	182.8
[M+NH4]+	422.26092	192.3
[M+K]+	443.19026	192.0
[M+H-H2O]+	387.22436	187.6
[M+HCOO]-	449.22530	194.9
[M+CH3COO]-	463.24095	210.5
[M+Na-2H]-	425.20177	185.6
[M]+	404.22655	184.8
[M]-	404.22765	184.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.23438

193.0

[M+Na]+

427.21632

193.0

[M-H]-

403.21982

182.8

[M+NH4]+

422.26092

192.3

[M+K]+

443.19026

192.0

[M+H-H2O]+

387.22436

187.6

[M+HCOO]-

449.22530

194.9

[M+CH3COO]-

463.24095

210.5

[M+Na-2H]-

425.20177

185.6

[M]+

404.22655

184.8

[M]-

404.22765

184.8

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

Calteridol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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