CID 129320438

Dinoflagellate oxyluciferin

Structural Information

Molecular Formula
C33H40N4O7
SMILES
CCC1=C(NC(=C1C)CC2C(=C(C(=O)N2)C)C=C)CC3=C(C4C(N3)/C(=C/5\[C@H]([C@@H]([C@H](N5)C(=O)O)C)CCC(=O)O)/C(=O)C4=O)C
InChI
InChI=1S/C33H40N4O7/c1-7-17-13(3)20(11-23-18(8-2)15(5)32(42)36-23)34-22(17)12-21-16(6)25-29(35-21)26(31(41)30(25)40)28-19(9-10-24(38)39)14(4)27(37-28)33(43)44/h8,14,19,23,25,27,29,34-35,37H,2,7,9-12H2,1,3-6H3,(H,36,42)(H,38,39)(H,43,44)/b28-26-/t14-,19-,23?,25?,27-,29?/m0/s1
InChIKey
GORDXABLQHXDFN-CHIAUFKRSA-N
Compound name
(2S,3S,4S,5Z)-4-(2-carboxyethyl)-5-[2-[[5-[(3-ethenyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-4,5-dioxo-3a,6a-dihydro-1H-cyclopenta[b]pyrrol-6-ylidene]-3-methylpyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

604.2897 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.29698 246.9
[M+Na]+ 627.27892 249.6
[M-H]- 603.28242 252.1
[M+NH4]+ 622.32352 250.9
[M+K]+ 643.25286 243.5
[M+H-H2O]+ 587.28696 245.2
[M+HCOO]- 649.28790 250.4
[M+CH3COO]- 663.30355 257.4
[M+Na-2H]- 625.26437 229.4
[M]+ 604.28915 245.0
[M]- 604.29025 245.0
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.