PubChemLite - Einecs 288-949-9 (C23H18N2O13S3)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=C(C=CC(=C4)S(=O)(=O)CCOS(=O)(=O)O)C(=O)O)S(=O)(=O)O)N

InChI

InChI=1S/C23H18N2O13S3/c24-20-17(40(32,33)34)10-16(18-19(20)22(27)13-4-2-1-3-12(13)21(18)26)25-15-9-11(5-6-14(15)23(28)29)39(30,31)8-7-38-41(35,36)37/h1-6,9-10,25H,7-8,24H2,(H,28,29)(H,32,33,34)(H,35,36,37)

InChIKey

IYWVGYTUJOMGIO-UHFFFAOYSA-N

Compound name

2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-4-(2-sulfooxyethylsulfonyl)benzoic 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]+	627.00441	226.3
[M+Na]+	648.98635	226.8
[M-H]-	624.98985	225.3
[M+NH4]+	644.03095	224.7
[M+K]+	664.96029	223.5
[M+H-H2O]+	608.99439	219.0
[M+HCOO]-	670.99533	223.9
[M+CH3COO]-	685.01098	256.6
[M+Na-2H]-	646.97180	242.4
[M]+	625.99658	250.3
[M]-	625.99768	250.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

627.00441

226.3

[M+Na]+

648.98635

226.8

[M-H]-

624.98985

225.3

[M+NH4]+

644.03095

224.7

[M+K]+

664.96029

223.5

[M+H-H2O]+

608.99439

219.0

[M+HCOO]-

670.99533

223.9

[M+CH3COO]-

685.01098

256.6

[M+Na-2H]-

646.97180

242.4

[M]+

625.99658

250.3

[M]-

625.99768

250.3

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

Einecs 288-949-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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