CID 643975

Flavin adenine dinucleotide

Structural Information

Molecular Formula
C27H33N9O15P2
SMILES
CC1=CC2=C(C=C1C)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/C27H33N9O15P2/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/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKey
VWWQXMAJTJZDQX-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-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

4969
References

20748
Patents

785.15717 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 786.16445 247.4
[M+Na]+ 808.14639 252.1
[M-H]- 784.14989 238.8
[M+NH4]+ 803.19099 246.4
[M+K]+ 824.12033 242.5
[M+H-H2O]+ 768.15443 230.8
[M+HCOO]- 830.15537 247.8
[M+CH3COO]- 844.17102 251.3
[M+Na-2H]- 806.13184 236.4
[M]+ 785.15662 253.4
[M]- 785.15772 253.4
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