CID 5289282

8-demethyl-8-dimethylamino-flavin-adenine-dinucleotide

Structural Information

Molecular Formula
C28H36N10O15P2
SMILES
CC1=CC2=C(C=C1N(C)C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O
InChI
InChI=1S/C28H36N10O15P2/c1-11-4-12-14(5-13(11)36(2)3)37(25-19(33-12)26(44)35-28(45)34-25)6-15(39)20(41)16(40)7-50-54(46,47)53-55(48,49)51-8-17-21(42)22(43)27(52-17)38-10-32-18-23(29)30-9-31-24(18)38/h4-5,9-10,15-17,20-22,27,39-43H,6-8H2,1-3H3,(H,46,47)(H,48,49)(H2,29,30,31)(H,35,44,45)/t15-,16+,17+,20-,21+,22+,27+/m0/s1
InChIKey
UXOZEHHQWXVTPI-MZWSMYJRSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-[8-(dimethylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]-2,3,4-trihydroxypentyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

814.18365 Da
Monoisotopic Mass

-5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 815.19093 254.3
[M+Na]+ 837.17287 258.5
[M-H]- 813.17637 246.4
[M+NH4]+ 832.21747 253.5
[M+K]+ 853.14681 249.3
[M+H-H2O]+ 797.18091 237.2
[M+HCOO]- 859.18185 254.7
[M+CH3COO]- 873.19750 257.9
[M+Na-2H]- 835.15832 246.5
[M]+ 814.18310 263.2
[M]- 814.18420 263.2
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

No patent data available for this compound.