CID 5280865

Phytochromobilin(2-)

Structural Information

Molecular Formula
C33H36N4O6
SMILES
C/C=C\1/[C@H](C(=O)N/C1=C\C2=C(C(=C(N2)/C=C\3/C(=C(/C(=C/C4=NC(=O)C(=C4C)C=C)/N3)C)CCC(=O)O)CCC(=O)O)C)C
InChI
InChI=1S/C33H36N4O6/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/h7-8,13-15,19,34-35H,2,9-12H2,1,3-6H3,(H,37,42)(H,38,39)(H,40,41)/b20-7-,24-13-,27-14-,28-15-/t19-/m1/s1
InChIKey
LXWZWRRIEITWMN-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-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

42
References

153
Patents

584.2635 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.27078 242.7
[M+Na]+ 607.25272 248.7
[M-H]- 583.25622 248.2
[M+NH4]+ 602.29732 245.5
[M+K]+ 623.22666 239.5
[M+H-H2O]+ 567.26076 237.2
[M+HCOO]- 629.26170 252.8
[M+CH3COO]- 643.27735 251.6
[M+Na-2H]- 605.23817 223.7
[M]+ 584.26295 243.7
[M]- 584.26405 243.7
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