CID 131704250

Ns00073760

Structural Information

Molecular Formula
C31H40N9O16P2
SMILES
CC1=CC2=C(C=C1C)N(C3=C(N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)[N+]5=CN=C6C5=NC=NC6=N)O)O)O)O)O)NC(=O)NC3=O)C(=O)C(C)C
InChI
InChI=1S/C31H39N9O16P2/c1-12(2)29(47)40-16-6-14(4)13(3)5-15(16)38(27-21(40)28(46)37-31(48)36-27)7-17(41)22(43)18(42)8-53-57(49,50)56-58(51,52)54-9-19-23(44)24(45)30(55-19)39-11-35-20-25(32)33-10-34-26(20)39/h5-6,10-12,17-19,22-24,30,32,41-45H,7-9H2,1-4H3,(H3-,36,37,46,48,49,50,51,52)/p+1/t17-,18+,19+,22-,23+,24+,30+/m0/s1
InChIKey
NQOFHJRBABCNHU-UYOVOMPXSA-O
Compound name
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-iminopurin-9-ium-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-[7,8-dimethyl-5-(2-methylpropanoyl)-2,4-dioxo-1H-benzo[g]pteridin-10-yl]-2,3,4-trihydroxypentyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

856.20685 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.21413 256.6
[M+Na]+ 879.19607 261.6
[M-H]- 855.19957 249.0
[M+NH4]+ 874.24067 256.7
[M+K]+ 895.17001 251.5
[M+H-H2O]+ 839.20411 241.1
[M+HCOO]- 901.20505 257.9
[M+CH3COO]- 915.22070 261.1
[M+Na-2H]- 877.18152 251.8
[M]+ 856.20630 275.4
[M]- 856.20740 275.4
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.