CID 86206431

Permbp

Structural Information

Molecular Formula
C31H26NO5P
SMILES
CP(=O)(OCCCCC1=C2C=CC=C3C2=C(C=C1)C4=CC=CC5=C4C3=CC=C5)OC6=CC=C(C=C6)[N+](=O)[O-]
InChI
InChI=1S/C31H26NO5P/c1-38(35,37-24-17-15-23(16-18-24)32(33)34)36-20-3-2-7-21-14-19-29-27-12-5-9-22-8-4-11-26(30(22)27)28-13-6-10-25(21)31(28)29/h4-6,8-19H,2-3,7,20H2,1H3
InChIKey
TZCMIDUYESNULG-UHFFFAOYSA-N
Compound name
3-[4-[methyl-(4-nitrophenoxy)phosphoryl]oxybutyl]perylene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

523.15485 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.16213 229.5
[M+Na]+ 546.14407 232.8
[M-H]- 522.14757 236.0
[M+NH4]+ 541.18867 237.3
[M+K]+ 562.11801 224.0
[M+H-H2O]+ 506.15211 217.7
[M+HCOO]- 568.15305 250.2
[M+CH3COO]- 582.16870 245.4
[M+Na-2H]- 544.12952 236.7
[M]+ 523.15430 235.6
[M]- 523.15540 235.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.