CID 11953875

Phycoerythrobilin

Structural Information

Molecular Formula
C33H38N4O6
SMILES
C/C=C\1/[C@H](C(=O)N=C1/C=C\2/C(=C(/C(=C/C3=C(C(=C(N3)C[C@@H]4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)/N2)CCC(=O)O)C)C
InChI
InChI=1S/C33H38N4O6/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/h7-8,14-15,19,26,34-35H,2,9-13H2,1,3-6H3,(H,36,43)(H,38,39)(H,40,41)/b20-7-,25-14-,29-15-/t19-,26-/m1/s1
InChIKey
GLWKVDXAQHCAIO-REYDXQAISA-N
Compound name
3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[[(3Z,4R)-3-ethylidene-4-methyl-5-oxopyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

67
References

744
Patents

586.2791 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.28638 242.9
[M+Na]+ 609.26832 248.6
[M-H]- 585.27182 248.4
[M+NH4]+ 604.31292 245.7
[M+K]+ 625.24226 240.0
[M+H-H2O]+ 569.27636 237.3
[M+HCOO]- 631.27730 252.9
[M+CH3COO]- 645.29295 252.6
[M+Na-2H]- 607.25377 224.0
[M]+ 586.27855 244.7
[M]- 586.27965 244.7
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.