CID 132282072

Asc-omegac7-coa

Structural Information

Molecular Formula
C34H58N7O21P3S
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCC(=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)O
InChI
InChI=1S/C34H58N7O21P3S/c1-19-20(42)14-21(43)33(59-19)56-12-7-5-4-6-8-24(45)66-13-11-36-23(44)9-10-37-31(48)28(47)34(2,3)16-58-65(54,55)62-64(52,53)57-15-22-27(61-63(49,50)51)26(46)32(60-22)41-18-40-25-29(35)38-17-39-30(25)41/h17-22,26-28,32-33,42-43,46-47H,4-16H2,1-3H3,(H,36,44)(H,37,48)(H,52,53)(H,54,55)(H2,35,38,39)(H2,49,50,51)/t19-,20+,21+,22+,26+,27+,28-,32+,33+/m0/s1
InChIKey
OVQXUWRJYQBXHL-DOBPLDRNSA-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] 7-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyheptanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1025.262 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1026.2693 291.6
[M+Na]+ 1048.2512 299.2
[M+NH4]+ 1043.2958 295.9
[M+K]+ 1064.2252 294.8
[M-H]- 1024.2547 290.7
[M+Na-2H]- 1046.2367 298.6
[M]+ 1025.2615 294.7
[M]- 1025.2625 294.7
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.