CID 90005588

933047-52-0

Structural Information

Molecular Formula
C44H26O8
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

compound 2d structure
1
Annotation Hits

0
References

210
Patents

682.1628 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.