PubChemLite - 90247-45-3 (C18H24N2O12S2)

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/C18H24N2O12S2/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/h1-4,7-8,15-16,19-22,27-32H,5-6H2,(H,23,24)(H,25,26)

InChIKey

OAXKLNSZEIEEGE-UHFFFAOYSA-N

Compound name

2-[2-[[carboxy-[2-hydroxy-5-(trihydroxy-lambda4-sulfanyl)phenyl]methyl]amino]ethylamino]-2-[2-hydroxy-5-(trihydroxy-lambda4-sulfanyl)phenyl]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]+	525.08438	209.3
[M+Na]+	547.06632	216.8
[M-H]-	523.06982	209.0
[M+NH4]+	542.11092	212.9
[M+K]+	563.04026	209.9
[M+H-H2O]+	507.07436	194.1
[M+HCOO]-	569.07530	215.1
[M+CH3COO]-	583.09095	229.8
[M+Na-2H]-	545.05177	232.7
[M]+	524.07655	233.3
[M]-	524.07765	233.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.08438

209.3

[M+Na]+

547.06632

216.8

[M-H]-

523.06982

209.0

[M+NH4]+

542.11092

212.9

[M+K]+

563.04026

209.9

[M+H-H2O]+

507.07436

194.1

[M+HCOO]-

569.07530

215.1

[M+CH3COO]-

583.09095

229.8

[M+Na-2H]-

545.05177

232.7

[M]+

524.07655

233.3

[M]-

524.07765

233.3

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

90247-45-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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