CID 155289471

Ic-asc-c9-coa

Structural Information

Molecular Formula
C45H67N8O22P3S
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCC(=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/C45H67N8O22P3S/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/h9-10,12-13,20,23-26,30-32,36-38,42,44,49,54,57-58H,5-8,11,14-19,21-22H2,1-4H3,(H,47,55)(H,48,59)(H,64,65)(H,66,67)(H2,46,50,51)(H2,61,62,63)/t25-,26+,30-,31-,32-,36-,37-,38+,42-,44-/m1/s1
InChIKey
NQNMAMRMBCYUJB-XOGJWDHUSA-N
Compound name
[(2S,3R,5R,6R)-6-[(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-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

1196.3303 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1197.3376 319.0
[M+Na]+ 1219.3195 323.8
[M-H]- 1195.3230 321.6
[M+NH4]+ 1214.3641 320.7
[M+K]+ 1235.2935 319.3
[M+H-H2O]+ 1179.3276 302.8
[M+HCOO]- 1241.3285 320.3
[M+CH3COO]- 1255.3442 321.9
[M+Na-2H]- 1217.3050 323.3
[M]+ 1196.3298 326.5
[M]- 1196.3308 326.5
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.