CID 5280816

Phycocyanobilin

Structural Information

Molecular Formula
C33H38N4O6
SMILES
CCC1=C(C(=NC1=O)/C=C\2/C(=C(/C(=C/C3=C(C(=C(N3)/C=C\4/C(=C\C)/[C@H](C(=O)N4)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/h7,13-15,19,34-35H,8-12H2,1-6H3,(H,37,42)(H,38,39)(H,40,41)/b20-7-,24-13-,27-14-,28-15-/t19-/m1/s1
InChIKey
NNMALANKTSRILL-ZUTFDUMMSA-N
Compound name
3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-[(Z)-[(3Z,4R)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

258
References

697
Patents

586.2791 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.28638 243.3
[M+Na]+ 609.26832 249.1
[M-H]- 585.27182 248.8
[M+NH4]+ 604.31292 246.2
[M+K]+ 625.24226 240.5
[M+H-H2O]+ 569.27636 237.8
[M+HCOO]- 631.27730 253.3
[M+CH3COO]- 645.29295 252.0
[M+Na-2H]- 607.25377 224.4
[M]+ 586.27855 245.1
[M]- 586.27965 245.1
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.