PubChemLite - Nf 023 (C35H26N4O21S6)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)NC(=O)NC2=CC=CC(=C2)C(=O)NC3=C4C(=CC(=CC4=C(C=C3)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C(=O)NC5=C6C(=CC(=CC6=C(C=C5)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C35H26N4O21S6/c40-33(38-25-7-9-27(63(49,50)51)23-13-21(61(43,44)45)15-29(31(23)25)65(55,56)57)17-3-1-5-19(11-17)36-35(42)37-20-6-2-4-18(12-20)34(41)39-26-8-10-28(64(52,53)54)24-14-22(62(46,47)48)16-30(32(24)26)66(58,59)60/h1-16H,(H,38,40)(H,39,41)(H2,36,37,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)

InChIKey

JMONOAYAUIIKMS-UHFFFAOYSA-N

Compound name

8-[[3-[[3-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3,5-trisulfonic 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]+	1030.9487	266.9
[M+Na]+	1052.9306	281.2
[M-H]-	1028.9341	275.3
[M+NH4]+	1047.9752	274.9
[M+K]+	1068.9046	267.3
[M+H-H2O]+	1012.9387	257.5
[M+HCOO]-	1074.9396	275.7
[M+CH3COO]-	1088.9553	278.0
[M+Na-2H]-	1050.9161	289.5
[M]+	1029.9409	307.2
[M]-	1029.9419	307.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1030.9487

266.9

[M+Na]+

1052.9306

281.2

[M-H]-

1028.9341

275.3

[M+NH4]+

1047.9752

274.9

[M+K]+

1068.9046

267.3

[M+H-H2O]+

1012.9387

257.5

[M+HCOO]-

1074.9396

275.7

[M+CH3COO]-

1088.9553

278.0

[M+Na-2H]-

1050.9161

289.5

[M]+

1029.9409

307.2

[M]-

1029.9419

307.2

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

Nf 023

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe