CID 468200

Uroporphyrin i hydrochloride

Structural Information

Molecular Formula
C39H36N4O16
SMILES
C1=C2C(=C(C(=CC3=NC(=CC4=NC(=CC5=C(C(=C1N5)CC(=O)O)CCC(=O)O)C(=C4CC(=O)O)CC(=O)O)C(=C3CCC(=O)O)CC(=O)O)N2)CC(=O)O)CCC(=O)O
InChI
InChI=1S/C39H36N4O16/c44-32(45)4-1-16-19(7-35(50)51)27-13-25-18(3-6-34(48)49)21(9-37(54)55)29(42-25)15-31-23(11-39(58)59)22(10-38(56)57)30(43-31)14-26-17(2-5-33(46)47)20(8-36(52)53)28(41-26)12-24(16)40-27/h12-15,40-41H,1-11H2,(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)
InChIKey
IIPMFKIDUCFDAA-UHFFFAOYSA-N
Compound name
3-[7,17-bis(2-carboxyethyl)-3,8,12,13,18-pentakis(carboxymethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

816.21265 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.21993 264.6
[M+Na]+ 839.20187 270.3
[M-H]- 815.20537 265.2
[M+NH4]+ 834.24647 266.6
[M+K]+ 855.17581 264.1
[M+H-H2O]+ 799.20991 241.8
[M+HCOO]- 861.21085 267.3
[M+CH3COO]- 875.22650 270.2
[M+Na-2H]- 837.18732 258.0
[M]+ 816.21210 286.0
[M]- 816.21320 286.0
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.