CID 131801204

Opda-coa(4-)

Structural Information

Molecular Formula
C39H62N7O18P3S
SMILES
CC/C=C\C[C@H]1[C@H](C=CC1=O)CCCCCCCC(=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
InChI
InChI=1S/C39H62N7O18P3S/c1-4-5-9-13-26-25(15-16-27(26)47)12-10-7-6-8-11-14-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(2,3)22-61-67(58,59)64-66(56,57)60-21-28-33(63-65(53,54)55)32(50)38(62-28)46-24-45-31-35(40)43-23-44-36(31)46/h5,9,15-16,23-26,28,32-34,38,50-51H,4,6-8,10-14,17-22H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b9-5-/t25-,26-,28+,32+,33+,34-,38+/m0/s1
InChIKey
XQXACJRPGQOJGP-LLHOYASASA-N
Compound name
S-[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]ethyl] 8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1041.3085 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1042.3158 295.7
[M+Na]+ 1064.2977 301.4
[M-H]- 1040.3012 296.8
[M+NH4]+ 1059.3423 297.1
[M+K]+ 1080.2717 296.6
[M+H-H2O]+ 1024.3058 278.6
[M+HCOO]- 1086.3067 297.4
[M+CH3COO]- 1100.3224 299.7
[M+Na-2H]- 1062.2832 297.4
[M]+ 1041.3080 298.7
[M]- 1041.3090 298.7
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.