CID 50986257

Dinoflagellate luciferin(1-)

Structural Information

Molecular Formula
C33H40N4O6
SMILES
CCC1=C(NC(=C1C)CC2C(=C(C(=O)N2)C)C=C)CC3=C(C4=C(N3)/C(=C\5/[C@H]([C@@H]([C@H](N5)C(=O)O)C)CCC(=O)O)/CC4=O)C
InChI
InChI=1S/C33H40N4O6/c1-7-18-14(3)22(12-25-19(8-2)16(5)32(41)36-25)34-24(18)13-23-17(6)28-26(38)11-21(31(28)35-23)30-20(9-10-27(39)40)15(4)29(37-30)33(42)43/h8,15,20,25,29,34-35,37H,2,7,9-13H2,1,3-6H3,(H,36,41)(H,39,40)(H,42,43)/b30-21-/t15-,20-,25?,29-/m0/s1
InChIKey
QUHVVVWAQMRCSJ-IXXPHHLHSA-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-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-3-methylpyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

336
Patents

588.2948 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.30208 243.9
[M+Na]+ 611.28402 247.9
[M-H]- 587.28752 249.8
[M+NH4]+ 606.32862 248.8
[M+K]+ 627.25796 241.2
[M+H-H2O]+ 571.29206 241.3
[M+HCOO]- 633.29300 250.0
[M+CH3COO]- 647.30865 253.3
[M+Na-2H]- 609.26947 223.0
[M]+ 588.29425 243.6
[M]- 588.29535 243.6
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

patents stripe