PubChemLite - 933047-52-0 (C44H26O8)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=CC(=C3C=CC4=C(C=C(C5=C4C3=C2C=C5)C6=CC=C(C=C6)C(=O)O)C7=CC=C(C=C7)C(=O)O)C8=CC=C(C=C8)C(=O)O)C(=O)O

InChI

InChI=1S/C44H26O8/c45-41(46)27-9-1-23(2-10-27)35-21-36(24-3-11-28(12-4-24)42(47)48)32-19-20-34-38(26-7-15-30(16-8-26)44(51)52)22-37(25-5-13-29(14-6-25)43(49)50)33-18-17-31(35)39(32)40(33)34/h1-22H,(H,45,46)(H,47,48)(H,49,50)(H,51,52)

InChIKey

HVCDAMXLLUJLQZ-UHFFFAOYSA-N

Compound name

4-[3,6,8-tris(4-carboxyphenyl)pyren-1-yl]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]+	683.17008	259.3
[M+Na]+	705.15202	260.6
[M-H]-	681.15552	269.4
[M+NH4]+	700.19662	255.5
[M+K]+	721.12596	258.1
[M+H-H2O]+	665.16006	243.3
[M+HCOO]-	727.16100	264.8
[M+CH3COO]-	741.17665	260.6
[M+Na-2H]-	703.13747	256.5
[M]+	682.16225	260.6
[M]-	682.16335	260.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

683.17008

259.3

[M+Na]+

705.15202

260.6

[M-H]-

681.15552

269.4

[M+NH4]+

700.19662

255.5

[M+K]+

721.12596

258.1

[M+H-H2O]+

665.16006

243.3

[M+HCOO]-

727.16100

264.8

[M+CH3COO]-

741.17665

260.6

[M+Na-2H]-

703.13747

256.5

[M]+

682.16225

260.6

[M]-

682.16335

260.6

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

933047-52-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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