CID 155289473

Ic-asc-deltac9-coa

Structural Information

Molecular Formula
C45H65N8O22P3S
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCC/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/C45H65N8O22P3S/c1-25(70-44-30(54)19-31(26(2)71-44)73-43(60)28-20-49-29-13-10-9-12-27(28)29)11-7-5-6-8-14-34(56)79-18-17-47-33(55)15-16-48-41(59)38(58)45(3,4)22-69-78(66,67)75-77(64,65)68-21-32-37(74-76(61,62)63)36(57)42(72-32)53-24-52-35-39(46)50-23-51-40(35)53/h8-10,12-14,20,23-26,30-32,36-38,42,44,49,54,57-58H,5-7,11,15-19,21-22H2,1-4H3,(H,47,55)(H,48,59)(H,64,65)(H,66,67)(H2,46,50,51)(H2,61,62,63)/b14-8+/t25-,26+,30-,31-,32-,36-,37-,38+,42-,44-/m1/s1
InChIKey
ULAHBGLKYQKMTI-VSHRVGAASA-N
Compound name
[(2S,3R,5R,6R)-6-[(E,2R)-9-[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]-9-oxonon-7-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

1194.3147 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1195.3220 321.0
[M+Na]+ 1217.3039 330.7
[M+NH4]+ 1212.3485 327.1
[M+K]+ 1233.2779 325.4
[M-H]- 1193.3074 323.2
[M+Na-2H]- 1215.2894 327.8
[M]+ 1194.3142 326.3
[M]- 1194.3152 326.3
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.