CID 135438284

Nsc644578

Structural Information

Molecular Formula
C38H36N6O2
SMILES
C1=CC(=CC=C1C2=C3C=CC(=CC4=NC(=C(C5=CC=C(N5)C=C6C=CC2=N6)C7=CC=C(C=C7)OCCCN)C=C4)N3)OCCCN
InChI
InChI=1S/C38H36N6O2/c39-19-1-21-45-31-11-3-25(4-12-31)37-33-15-7-27(41-33)23-29-9-17-35(43-29)38(26-5-13-32(14-6-26)46-22-2-20-40)36-18-10-30(44-36)24-28-8-16-34(37)42-28/h3-18,23-24,41,44H,1-2,19-22,39-40H2
InChIKey
AWSOANYESSCDHP-UHFFFAOYSA-N
Compound name
3-[4-[15-[4-(3-aminopropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

608.29 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.29728 215.7
[M+Na]+ 631.27922 222.0
[M-H]- 607.28272 220.5
[M+NH4]+ 626.32382 221.3
[M+K]+ 647.25316 216.6
[M+H-H2O]+ 591.28726 212.0
[M+HCOO]- 653.28820 231.1
[M+CH3COO]- 667.30385 221.3
[M+Na-2H]- 629.26467 215.6
[M]+ 608.28945 222.6
[M]- 608.29055 222.6
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.