CID 4369241

6-hydroxy-fad

Structural Information

Molecular Formula
C27H33N9O16P2
SMILES
CC1=C(C(=O)C2=NC3=C(NC(=O)NC3=O)N(C2=C1)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)C
InChI
InChI=1S/C27H33N9O16P2/c1-9-3-11-15(18(39)10(9)2)32-17-24(33-27(44)34-25(17)43)35(11)4-12(37)19(40)13(38)5-49-53(45,46)52-54(47,48)50-6-14-20(41)21(42)26(51-14)36-8-31-16-22(28)29-7-30-23(16)36/h3,7-8,12-14,19-21,26,37-38,40-42H,4-6H2,1-2H3,(H,45,46)(H,47,48)(H2,28,29,30)(H2,33,34,43,44)/t12-,13+,14+,19-,20+,21+,26+/m0/s1
InChIKey
UEPZLIXOILSTAA-OKXKTURISA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4,6-trioxo-1H-benzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

28
Patents

801.15204 Da
Monoisotopic Mass

-6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 802.15932 250.0
[M+Na]+ 824.14126 254.3
[M-H]- 800.14476 241.7
[M+NH4]+ 819.18586 248.9
[M+K]+ 840.11520 245.0
[M+H-H2O]+ 784.14930 233.7
[M+HCOO]- 846.15024 250.2
[M+CH3COO]- 860.16589 253.7
[M+Na-2H]- 822.12671 239.3
[M]+ 801.15149 255.1
[M]- 801.15259 255.1
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