CID 26818

Urobilinogen

Structural Information

Molecular Formula
C33H44N4O6
SMILES
CCC1=C(C(=O)NC1CC2=C(C(=C(N2)CC3=C(C(=C(N3)CC4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C
InChI
InChI=1S/C33H44N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h26-27,34-35H,7-15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)
InChIKey
OBHRVMZSZIDDEK-UHFFFAOYSA-N
Compound name
3-[2-[[3-(2-carboxyethyl)-5-[(3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

478
References

7495
Patents

592.3261 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.33338 244.0
[M+Na]+ 615.31532 247.9
[M-H]- 591.31882 248.1
[M+NH4]+ 610.35992 246.0
[M+K]+ 631.28926 241.1
[M+H-H2O]+ 575.32336 238.3
[M+HCOO]- 637.32430 251.9
[M+CH3COO]- 651.33995 254.4
[M+Na-2H]- 613.30077 225.1
[M]+ 592.32555 247.0
[M]- 592.32665 247.0
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

patents stripe