CID 155289477

Ic-asc-deltac7-coa

Structural Information

Molecular Formula
C43H61N8O22P3S
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CC/C=C/C(=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/C43H61N8O22P3S/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/h6-8,10-12,18,21-24,28-30,34-36,40,42,47,52,55-56H,5,9,13-17,19-20H2,1-4H3,(H,45,53)(H,46,57)(H,62,63)(H,64,65)(H2,44,48,49)(H2,59,60,61)/b12-8+/t23-,24+,28-,29-,30-,34-,35-,36+,40-,42-/m1/s1
InChIKey
VTPJEYVOLSJKNB-GDHXFCNSSA-N
Compound name
[(2S,3R,5R,6R)-6-[(E,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-oxohept-5-en-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

1166.2834 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1167.2907 310.9
[M+Na]+ 1189.2726 315.5
[M-H]- 1165.2761 313.5
[M+NH4]+ 1184.3172 312.6
[M+K]+ 1205.2466 311.4
[M+H-H2O]+ 1149.2807 294.9
[M+HCOO]- 1211.2816 312.4
[M+CH3COO]- 1225.2973 314.2
[M+Na-2H]- 1187.2581 314.9
[M]+ 1166.2829 318.4
[M]- 1166.2839 318.4
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

No patent data available for this compound.