CID 145994596

Db03727

Structural Information

Molecular Formula
C36H38N4O8
SMILES
CC1=C(C2=CC3=NC(=CC4=C(C(=C(N4)C=C5C(=C(C(=N5)C=C1N2)CCC(=O)O)C)CCC(=O)O)C)C(=C3C)CCC(=O)O)CCC(=O)O
InChI
InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)
InChIKey
VORBHEGMEBOMMB-UHFFFAOYSA-N
Compound name
3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

654.269 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.27628 257.3
[M+Na]+ 677.25822 264.6
[M+NH4]+ 672.30282 260.7
[M+K]+ 693.23216 261.3
[M-H]- 653.26172 256.5
[M+Na-2H]- 675.24367 254.7
[M]+ 654.26845 259.1
[M]- 654.26955 259.1
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.