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

259
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

literature stripe

Patent stripe

patents stripe