PubChemLite - 927882-42-6 (C16H17NO14S3)

Structural Information

Molecular Formula

SMILES

C1=C2C=C(C=C(C2=C(C=C1S(=O)(=O)O)NC(=O)COCCOCC(=O)O)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C16H17NO14S3/c18-14(7-30-1-2-31-8-15(19)20)17-12-5-10(32(21,22)23)3-9-4-11(33(24,25)26)6-13(16(9)12)34(27,28)29/h3-6H,1-2,7-8H2,(H,17,18)(H,19,20)(H,21,22,23)(H,24,25,26)(H,27,28,29)

InChIKey

CXMBRJOTCKVGIV-UHFFFAOYSA-N

Compound name

2-[2-[2-oxo-2-[(3,6,8-trisulfonaphthalen-1-yl)amino]ethoxy]ethoxy]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]+	543.98842	206.6
[M+Na]+	565.97036	205.9
[M-H]-	541.97386	201.3
[M+NH4]+	561.01496	207.1
[M+K]+	581.94430	202.6
[M+H-H2O]+	525.97840	199.8
[M+HCOO]-	587.97934	204.1
[M+CH3COO]-	601.99499	232.0
[M+Na-2H]-	563.95581	216.9
[M]+	542.98059	213.4
[M]-	542.98169	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.98842

206.6

[M+Na]+

565.97036

205.9

[M-H]-

541.97386

201.3

[M+NH4]+

561.01496

207.1

[M+K]+

581.94430

202.6

[M+H-H2O]+

525.97840

199.8

[M+HCOO]-

587.97934

204.1

[M+CH3COO]-

601.99499

232.0

[M+Na-2H]-

563.95581

216.9

[M]+

542.98059

213.4

[M]-

542.98169

213.4

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

927882-42-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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