PubChemLite - 57368-07-7 (C18H20N2O12S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1S(=O)(=O)O)C(C(=O)O)NCCNC(C2=C(C=CC(=C2)S(=O)(=O)O)O)C(=O)O)O

InChI

InChI=1S/C18H20N2O12S2/c21-13-3-1-9(33(27,28)29)7-11(13)15(17(23)24)19-5-6-20-16(18(25)26)12-8-10(34(30,31)32)2-4-14(12)22/h1-4,7-8,15-16,19-22H,5-6H2,(H,23,24)(H,25,26)(H,27,28,29)(H,30,31,32)

InChIKey

GOPWHIPESJZSFI-UHFFFAOYSA-N

Compound name

2-[2-[[carboxy-(2-hydroxy-5-sulfophenyl)methyl]amino]ethylamino]-2-(2-hydroxy-5-sulfophenyl)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]+	521.05308	202.4
[M+Na]+	543.03502	200.7
[M-H]-	519.03852	198.6
[M+NH4]+	538.07962	201.6
[M+K]+	559.00896	198.4
[M+H-H2O]+	503.04306	194.4
[M+HCOO]-	565.04400	203.2
[M+CH3COO]-	579.05965	233.1
[M+Na-2H]-	541.02047	204.9
[M]+	520.04525	203.5
[M]-	520.04635	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.05308

202.4

[M+Na]+

543.03502

200.7

[M-H]-

519.03852

198.6

[M+NH4]+

538.07962

201.6

[M+K]+

559.00896

198.4

[M+H-H2O]+

503.04306

194.4

[M+HCOO]-

565.04400

203.2

[M+CH3COO]-

579.05965

233.1

[M+Na-2H]-

541.02047

204.9

[M]+

520.04525

203.5

[M]-

520.04635

203.5

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

57368-07-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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