CID 155289486

Ic-asc-c9-amp

Structural Information

Molecular Formula
C34H45N6O13P
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCC(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)O)OC(=O)C5=CNC6=CC=CC=C65
InChI
InChI=1S/C34H45N6O13P/c1-18(49-34-23(41)13-24(19(2)50-34)52-33(45)21-14-36-22-11-8-7-10-20(21)22)9-5-3-4-6-12-26(42)53-54(46,47)48-15-25-28(43)29(44)32(51-25)40-17-39-27-30(35)37-16-38-31(27)40/h7-8,10-11,14,16-19,23-25,28-29,32,34,36,41,43-44H,3-6,9,12-13,15H2,1-2H3,(H,46,47)(H2,35,37,38)/t18-,19+,23-,24-,25-,28-,29-,32-,34-/m1/s1
InChIKey
PLRIDSQINZKIPR-NVBWPLLWSA-N
Compound name
[(2S,3R,5R,6R)-6-[(2R)-9-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-9-oxononan-2-yl]oxy-5-hydroxy-2-methyloxan-3-yl] 1H-indole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

776.2782 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.28548 251.2
[M+Na]+ 799.26742 255.6
[M-H]- 775.27092 246.7
[M+NH4]+ 794.31202 251.9
[M+K]+ 815.24136 254.2
[M+H-H2O]+ 759.27546 235.5
[M+HCOO]- 821.27640 253.2
[M+CH3COO]- 835.29205 256.6
[M+Na-2H]- 797.25287 249.0
[M]+ 776.27765 262.0
[M]- 776.27875 262.0
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.