CID 69001102

Schembl4318323

Structural Information

Molecular Formula
C32H34N4O2
SMILES
CCC1=C(C2=CC3=NC(=CC4=NC(=C(C5=NC(=CC1=N2)C(=C5)C)C)C(=C4C)CCC(=O)O)C(=C3CC)C)C
InChI
InChI=1S/C32H34N4O2/c1-8-21-18(5)27-15-30-22(9-2)17(4)26(34-30)14-28-19(6)23(10-11-31(37)38)32(36-28)20(7)25-12-16(3)24(33-25)13-29(21)35-27/h12-15H,8-11H2,1-7H3,(H,37,38)
InChIKey
GGVDNRWMLFWIKM-UHFFFAOYSA-N
Compound name
3-(8,13-diethyl-3,7,12,17,20-pentamethylporphyrin-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

506.2682 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.275476 230.1
[M+Na]+ 529.257418 241.6
[M-H]- 505.260924 230.8
[M+NH4]+ 524.302023 243.0
[M+K]+ 545.231358 236.4
[M+H-H2O]+ 489.265460 229.2
[M+HCOO]- 551.266401 242.9
[M+CH3COO]- 565.282051 237.4
[M+Na-2H]- 527.242866 221.8
[M]+ 506.26765142 242.6
[M]- 506.26874858 242.6
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