CID 132282377

Asc-deltac7-coa

Structural Information

Molecular Formula
C34H56N7O21P3S
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)O
InChI
InChI=1S/C34H56N7O21P3S/c1-18(58-33-21(43)13-20(42)19(2)59-33)7-5-6-8-24(45)66-12-11-36-23(44)9-10-37-31(48)28(47)34(3,4)15-57-65(54,55)62-64(52,53)56-14-22-27(61-63(49,50)51)26(46)32(60-22)41-17-40-25-29(35)38-16-39-30(25)41/h6,8,16-22,26-28,32-33,42-43,46-47H,5,7,9-15H2,1-4H3,(H,36,44)(H,37,48)(H,52,53)(H,54,55)(H2,35,38,39)(H2,49,50,51)/b8-6+/t18-,19+,20-,21-,22-,26-,27-,28+,32-,33-/m1/s1
InChIKey
SESCPHWMUINXHL-JHOQZYNTSA-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] (E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1023.2463 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1024.2536 288.7
[M+Na]+ 1046.2355 296.5
[M+NH4]+ 1041.2801 293.4
[M+K]+ 1062.2095 292.3
[M-H]- 1022.2390 288.1
[M+Na-2H]- 1044.2210 296.9
[M]+ 1023.2458 292.1
[M]- 1023.2468 292.1
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.