CID 135409013

Nsc653141

Structural Information

Molecular Formula
C48H42N8
SMILES
C1=CC=C(C(=C1)CN)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=CC=C7CN)C8=CC=CC=C8CN)C=C4)C9=CC=CC=C9CN)N3
InChI
InChI=1S/C48H42N8/c49-25-29-9-1-5-13-33(29)45-37-17-19-39(53-37)46(34-14-6-2-10-30(34)26-50)41-21-23-43(55-41)48(36-16-8-4-12-32(36)28-52)44-24-22-42(56-44)47(40-20-18-38(45)54-40)35-15-7-3-11-31(35)27-51/h1-24,53,56H,25-28,49-52H2
InChIKey
PVCWQURBGYAGRF-UHFFFAOYSA-N
Compound name
[2-[10,15,20-tris[2-(aminomethyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

730.3533 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.36058 221.5
[M+Na]+ 753.34252 226.7
[M-H]- 729.34602 232.1
[M+NH4]+ 748.38712 221.7
[M+K]+ 769.31646 220.3
[M+H-H2O]+ 713.35056 217.5
[M+HCOO]- 775.35150 236.0
[M+CH3COO]- 789.36715 225.7
[M+Na-2H]- 751.32797 264.8
[M]+ 730.35275 224.0
[M]- 730.35385 224.0
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.