CID 155289475

Ic-asc-c7-coa

Structural Information

Molecular Formula
C43H63N8O22P3S
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)OC(=O)C5=CNC6=CC=CC=C65
InChI
InChI=1S/C43H63N8O22P3S/c1-23(68-42-28(52)17-29(24(2)69-42)71-41(58)26-18-47-27-11-7-6-10-25(26)27)9-5-8-12-32(54)77-16-15-45-31(53)13-14-46-39(57)36(56)43(3,4)20-67-76(64,65)73-75(62,63)66-19-30-35(72-74(59,60)61)34(55)40(70-30)51-22-50-33-37(44)48-21-49-38(33)51/h6-7,10-11,18,21-24,28-30,34-36,40,42,47,52,55-56H,5,8-9,12-17,19-20H2,1-4H3,(H,45,53)(H,46,57)(H,62,63)(H,64,65)(H2,44,48,49)(H2,59,60,61)/t23-,24+,28-,29-,30-,34-,35-,36+,40-,42-/m1/s1
InChIKey
JCDSEEFGQRURNN-LRZHQNEJSA-N
Compound name
[(2S,3R,5R,6R)-6-[(2R)-7-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-7-oxoheptan-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

1168.2991 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1169.3064 313.0
[M+Na]+ 1191.2883 317.8
[M-H]- 1167.2918 315.5
[M+NH4]+ 1186.3329 314.7
[M+K]+ 1207.2623 313.6
[M+H-H2O]+ 1151.2964 297.0
[M+HCOO]- 1213.2973 314.5
[M+CH3COO]- 1227.3130 316.2
[M+Na-2H]- 1189.2738 317.1
[M]+ 1168.2986 320.6
[M]- 1168.2996 320.6
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

No patent data available for this compound.