PubChemLite - Caloxetic acid (C23H33N3O11)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O

InChI

InChI=1S/C23H33N3O11/c1-2-37-18-5-3-16(4-6-18)9-17(26(14-22(33)34)15-23(35)36)10-24(11-19(27)28)7-8-25(12-20(29)30)13-21(31)32/h3-6,17H,2,7-15H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)

InChIKey

AQOXEJNYXXLRQQ-UHFFFAOYSA-N

Compound name

2-[[2-[bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]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]+	528.21878	217.0
[M+Na]+	550.20072	229.0
[M-H]-	526.20422	228.9
[M+NH4]+	545.24532	228.9
[M+K]+	566.17466	220.9
[M+H-H2O]+	510.20876	220.0
[M+HCOO]-	572.20970	209.7
[M+CH3COO]-	586.22535	253.2
[M+Na-2H]-	548.18617	209.2
[M]+	527.21095	210.9
[M]-	527.21205	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.21878

217.0

[M+Na]+

550.20072

229.0

[M-H]-

526.20422

228.9

[M+NH4]+

545.24532

228.9

[M+K]+

566.17466

220.9

[M+H-H2O]+

510.20876

220.0

[M+HCOO]-

572.20970

209.7

[M+CH3COO]-

586.22535

253.2

[M+Na-2H]-

548.18617

209.2

[M]+

527.21095

210.9

[M]-

527.21205

210.9

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

Caloxetic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe