CID 446013

Fadh2

Structural Information

Molecular Formula
C27H35N9O15P2
SMILES
CC1=CC2=C(C=C1C)N(C3=C(N2)C(=O)NC(=O)N3)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/C27H35N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKey
YPZRHBJKEMOYQH-UYBVJOGSSA-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-dioxo-1,5-dihydrobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

79
References

7817
Patents

787.1728 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 788.18008 248.5
[M+Na]+ 810.16202 252.3
[M-H]- 786.16552 239.2
[M+NH4]+ 805.20662 247.1
[M+K]+ 826.13596 244.5
[M+H-H2O]+ 770.17006 231.7
[M+HCOO]- 832.17100 248.4
[M+CH3COO]- 846.18665 251.9
[M+Na-2H]- 808.14747 237.8
[M]+ 787.17225 252.5
[M]- 787.17335 252.5
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