PubChemLite - 7,10,13-tri(carboxymethyl)-5,15-dioxo-4,7,10,13,16-pentaaza-1,19-dithianonadecane (C18H33N5O8S2)

Structural Information

Molecular Formula

SMILES

C(CS)NC(=O)CN(CCN(CCN(CC(=O)NCCS)CC(=O)O)CC(=O)O)CC(=O)O

InChI

InChI=1S/C18H33N5O8S2/c24-14(19-1-7-32)9-22(12-17(28)29)5-3-21(11-16(26)27)4-6-23(13-18(30)31)10-15(25)20-2-8-33/h32-33H,1-13H2,(H,19,24)(H,20,25)(H,26,27)(H,28,29)(H,30,31)

InChIKey

MRDWXQKAAKNXSP-UHFFFAOYSA-N

Compound name

2-[bis[2-[carboxymethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]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]+	512.18434	233.1
[M+Na]+	534.16628	243.7
[M-H]-	510.16978	239.7
[M+NH4]+	529.21088	241.0
[M+K]+	550.14022	237.7
[M+H-H2O]+	494.17432	233.5
[M+HCOO]-	556.17526	221.2
[M+CH3COO]-	570.19091	253.4
[M+Na-2H]-	532.15173	223.4
[M]+	511.17651	225.5
[M]-	511.17761	225.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.18434

233.1

[M+Na]+

534.16628

243.7

[M-H]-

510.16978

239.7

[M+NH4]+

529.21088

241.0

[M+K]+

550.14022

237.7

[M+H-H2O]+

494.17432

233.5

[M+HCOO]-

556.17526

221.2

[M+CH3COO]-

570.19091

253.4

[M+Na-2H]-

532.15173

223.4

[M]+

511.17651

225.5

[M]-

511.17761

225.5

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

7,10,13-tri(carboxymethyl)-5,15-dioxo-4,7,10,13,16-pentaaza-1,19-dithianonadecane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe