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 311.1
[M+Na]+ 1130.3294 313.5
[M-H]- 1106.3329 312.1
[M+NH4]+ 1125.3740 311.5
[M+K]+ 1146.3034 308.3
[M+H-H2O]+ 1090.3375 296.0
[M+HCOO]- 1152.3384 311.5
[M+CH3COO]- 1166.3541 313.4
[M+Na-2H]- 1128.3149 319.4
[M]+ 1107.3397 311.3
[M]- 1107.3407 311.3
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.