CID 135565603

38r2q0vl7h

Structural Information

Molecular Formula
C54H84N2O4
SMILES
CCCCCCCCCCCCCCCCCCOC1=CC=C(C=C1)C2=C3C(=C(N2)O)C(=NC3=O)C4=CC=C(C=C4)OCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C54H84N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-59-47-39-35-45(36-40-47)51-49-50(54(58)55-51)52(56-53(49)57)46-37-41-48(42-38-46)60-44-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-42,55,58H,3-34,43-44H2,1-2H3
InChIKey
VNBZPBHYLPLPNS-UHFFFAOYSA-N
Compound name
3-hydroxy-1,4-bis(4-octadecoxyphenyl)-2H-pyrrolo[3,4-c]pyrrol-6-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

824.6431 Da
Monoisotopic Mass

21.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.65038 318.4
[M+Na]+ 847.63232 312.1
[M-H]- 823.63582 318.5
[M+NH4]+ 842.67692 311.7
[M+K]+ 863.60626 300.5
[M+H-H2O]+ 807.64036 303.7
[M+HCOO]- 869.64130 326.0
[M+CH3COO]- 883.65695 302.1
[M+Na-2H]- 845.61777 301.4
[M]+ 824.64255 331.8
[M]- 824.64365 331.8
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.