CID 21252264

Pentacarboxyl porphyrinogen iii

Structural Information

Molecular Formula
C37H40N4O10
SMILES
CC1=C(C\2=NC1CC3=C(C(=C(N3)/C=C\4/C(=C(C(=N4)/C=C\5/C(=C(/C(=C2)/N5)CCC(=O)O)CC(=O)O)CCC(=O)O)C)CCC(=O)O)C)CCC(=O)O
InChI
InChI=1S/C37H40N4O10/c1-17-20(4-8-33(42)43)28-14-27-19(3)22(6-10-35(46)47)30(40-27)16-32-24(12-37(50)51)23(7-11-36(48)49)31(41-32)15-29-21(5-9-34(44)45)18(2)26(39-29)13-25(17)38-28/h14-16,26,38,41H,4-13H2,1-3H3,(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/b27-14-,31-15-,32-16-
InChIKey
QDDLLFZOMVJQEQ-XJTMSCLRSA-N
Compound name
3-[(10Z,15Z,19Z)-8,13,18-tris(2-carboxyethyl)-17-(carboxymethyl)-3,7,12-trimethyl-4,5,22,24-tetrahydroporphyrin-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

700.2744 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.28168 264.7
[M+Na]+ 723.26362 272.3
[M+NH4]+ 718.30822 268.5
[M+K]+ 739.23756 268.9
[M-H]- 699.26712 264.3
[M+Na-2H]- 721.24907 263.5
[M]+ 700.27385 267.1
[M]- 700.27495 267.1
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.