CID 129320357

Adenylylcoelenterazine disulfonate

Structural Information

Molecular Formula
C36H33N8O15PS2
SMILES
C1=CC=C(C=C1)CC2=NC(=CN3C2=NC(=C3OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)CC7=CC=C(C=C7)OS(=O)(=O)O)C8=CC=C(C=C8)OS(=O)(=O)O
InChI
InChI=1S/C36H33N8O15PS2/c37-32-29-34(39-18-38-32)44(19-40-29)36-31(46)30(45)28(56-36)17-55-60(47,48)57-35-26(15-21-6-10-23(11-7-21)58-61(49,50)51)42-33-25(14-20-4-2-1-3-5-20)41-27(16-43(33)35)22-8-12-24(13-9-22)59-62(52,53)54/h1-13,16,18-19,28,30-31,36,45-46H,14-15,17H2,(H,47,48)(H2,37,38,39)(H,49,50,51)(H,52,53,54)/t28-,30-,31-,36-/m1/s1
InChIKey
PNHDPLVXOCIMIE-RLRJIRQBSA-N
Compound name
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [8-benzyl-6-(4-sulfooxyphenyl)-2-[(4-sulfooxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

912.12445 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 913.13173 255.1
[M+Na]+ 935.11367 269.2
[M-H]- 911.11717 252.3
[M+NH4]+ 930.15827 259.1
[M+K]+ 951.08761 257.4
[M+H-H2O]+ 895.12171 239.3
[M+HCOO]- 957.12265 260.1
[M+CH3COO]- 971.13830 263.1
[M+Na-2H]- 933.09912 246.7
[M]+ 912.12390 279.6
[M]- 912.12500 279.6
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

No patent data available for this compound.