CID 1179

Uroporphyrinogen iii

Structural Information

Molecular Formula
C40H44N4O16
SMILES
C1C2=C(C(=C(N2)CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C1N5)CCC(=O)O)CC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O
InChI
InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)
InChIKey
HUHWZXWWOFSFKF-UHFFFAOYSA-N
Compound name
3-[7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

179
References

1923
Patents

836.2752 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.28248 270.4
[M+Na]+ 859.26442 274.1
[M-H]- 835.26792 269.4
[M+NH4]+ 854.30902 271.3
[M+K]+ 875.23836 270.5
[M+H-H2O]+ 819.27246 247.1
[M+HCOO]- 881.27340 271.9
[M+CH3COO]- 895.28905 274.6
[M+Na-2H]- 857.24987 264.0
[M]+ 836.27465 286.7
[M]- 836.27575 286.7
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.