CID 132282436

Asc-c13-coa

Structural Information

Molecular Formula
C40H70N7O21P3S
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCC(=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/C40H70N7O21P3S/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/h22-28,32-34,38-39,48-49,52-53H,5-21H2,1-4H3,(H,42,50)(H,43,54)(H,58,59)(H,60,61)(H2,41,44,45)(H2,55,56,57)/t24-,25+,26-,27-,28-,32-,33-,34+,38-,39-/m1/s1
InChIKey
NGYZNCDTCQYDGF-GVCRIRRXSA-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] (12R)-12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytridecanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1109.3558 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1110.3631 310.5
[M+Na]+ 1132.3450 318.2
[M+NH4]+ 1127.3896 315.0
[M+K]+ 1148.3190 312.8
[M-H]- 1108.3485 310.0
[M+Na-2H]- 1130.3305 317.8
[M]+ 1109.3553 314.0
[M]- 1109.3563 314.0
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.