CID 69001389

Schembl4319009

Structural Information

Molecular Formula
C31H32N4O2
SMILES
CCC1=C(C2=NC1=CC3=NC(=CC4=NC(=CC5=NC(=C2)C(=C5C)CC)C(=C4CCC(=O)O)C)C=C3C)C
InChI
InChI=1S/C31H32N4O2/c1-7-21-18(5)27-15-30-22(8-2)17(4)25(34-30)14-26-19(6)23(9-10-31(36)37)28(33-26)12-20-11-16(3)24(32-20)13-29(21)35-27/h11-15H,7-10H2,1-6H3,(H,36,37)
InChIKey
NSXVDZURLRNNNB-UHFFFAOYSA-N
Compound name
3-(8,13-diethyl-3,7,12,17-tetramethylporphyrin-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

492.25253 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.259806 224.7
[M+Na]+ 515.241748 235.9
[M-H]- 491.245254 225.2
[M+NH4]+ 510.286353 237.8
[M+K]+ 531.215688 230.9
[M+H-H2O]+ 475.249790 223.5
[M+HCOO]- 537.250731 237.9
[M+CH3COO]- 551.266381 232.2
[M+Na-2H]- 513.227196 217.5
[M]+ 492.25198142 236.6
[M]- 492.25307858 236.6
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

patents stripe