CID 90657575

3-[(3as,4s,5r,7as)-5-hydroxy-7a-methyl-1-oxo-octahydro-1h-inden-4-yl]-3-hydroxypropanoyl-coa

Structural Information

Molecular Formula
C34H54N7O20P3S
SMILES
C[C@]12CC[C@H]([C@H]([C@@H]1CCC2=O)C(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)OP(=O)(O)O)O)O)O
InChI
InChI=1S/C34H54N7O20P3S/c1-33(2,28(48)31(49)37-9-7-22(45)36-10-11-65-23(46)12-19(43)24-17-4-5-21(44)34(17,3)8-6-18(24)42)14-58-64(55,56)61-63(53,54)57-13-20-27(60-62(50,51)52)26(47)32(59-20)41-16-40-25-29(35)38-15-39-30(25)41/h15-20,24,26-28,32,42-43,47-48H,4-14H2,1-3H3,(H,36,45)(H,37,49)(H,53,54)(H,55,56)(H2,35,38,39)(H2,50,51,52)/t17-,18+,19?,20+,24-,26+,27+,28-,32+,34-/m0/s1
InChIKey
GXYIOJONRQGUCV-SWBALSFASA-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] 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]-3-hydroxypropanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

1005.2357 Da
Monoisotopic Mass

-5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1006.2430 279.2
[M+Na]+ 1028.2249 283.4
[M-H]- 1004.2284 280.5
[M+NH4]+ 1023.2695 280.4
[M+K]+ 1044.1989 280.8
[M+H-H2O]+ 988.23296 262.9
[M+HCOO]- 1050.2339 281.0
[M+CH3COO]- 1064.2496 283.6
[M+Na-2H]- 1026.2104 283.1
[M]+ 1005.2352 280.3
[M]- 1005.2362 280.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.