CID 132282433

Asc-deltac13-coa

Structural Information

Molecular Formula
C40H68N7O21P3S
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCC/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/C40H68N7O21P3S/c1-24(64-39-27(49)19-26(48)25(2)65-39)13-11-9-7-5-6-8-10-12-14-30(51)72-18-17-42-29(50)15-16-43-37(54)34(53)40(3,4)21-63-71(60,61)68-70(58,59)62-20-28-33(67-69(55,56)57)32(52)38(66-28)47-23-46-31-35(41)44-22-45-36(31)47/h12,14,22-28,32-34,38-39,48-49,52-53H,5-11,13,15-21H2,1-4H3,(H,42,50)(H,43,54)(H,58,59)(H,60,61)(H2,41,44,45)(H2,55,56,57)/b14-12+/t24-,25+,26-,27-,28-,32-,33-,34+,38-,39-/m1/s1
InChIKey
IJFOVOXYTMJNNT-OMZVDAQLSA-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,12R)-12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytridec-2-enethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1107.3402 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1108.3475 308.4
[M+Na]+ 1130.3294 316.1
[M+NH4]+ 1125.3740 313.0
[M+K]+ 1146.3034 310.9
[M-H]- 1106.3329 308.0
[M+Na-2H]- 1128.3149 316.0
[M]+ 1107.3397 311.9
[M]- 1107.3407 311.9
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.