PubChemLite - 1415238-25-3 (C44H26O4)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C=O)C2=CC(=C3C=CC4=C(C=C(C5=C4C3=C2C=C5)C6=CC=C(C=C6)C=O)C7=CC=C(C=C7)C=O)C8=CC=C(C=C8)C=O

InChI

InChI=1S/C44H26O4/c45-23-27-1-9-31(10-2-27)39-21-40(32-11-3-28(24-46)4-12-32)36-19-20-38-42(34-15-7-30(26-48)8-16-34)22-41(33-13-5-29(25-47)6-14-33)37-18-17-35(39)43(36)44(37)38/h1-26H

InChIKey

ZGLHKEJAGHMUHR-UHFFFAOYSA-N

Compound name

4-[3,6,8-tris(4-formylphenyl)pyren-1-yl]benzaldehyde

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]+	619.19038	263.4
[M+Na]+	641.17232	270.2
[M-H]-	617.17582	278.1
[M+NH4]+	636.21692	265.6
[M+K]+	657.14626	261.4
[M+H-H2O]+	601.18036	244.3
[M+HCOO]-	663.18130	277.6
[M+CH3COO]-	677.19695	267.6
[M+Na-2H]-	639.15777	262.4
[M]+	618.18255	266.8
[M]-	618.18365	266.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

619.19038

263.4

[M+Na]+

641.17232

270.2

[M-H]-

617.17582

278.1

[M+NH4]+

636.21692

265.6

[M+K]+

657.14626

261.4

[M+H-H2O]+

601.18036

244.3

[M+HCOO]-

663.18130

277.6

[M+CH3COO]-

677.19695

267.6

[M+Na-2H]-

639.15777

262.4

[M]+

618.18255

266.8

[M]-

618.18365

266.8

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

1415238-25-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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