CID 91825596

N,n,n-trimethylglycyl-coa(3-)

Structural Information

Molecular Formula
C26H46N8O17P3S
SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C[N+](C)(C)C)O
InChI
InChI=1S/C26H45N8O17P3S/c1-26(2,21(38)24(39)29-7-6-16(35)28-8-9-55-17(36)10-34(3,4)5)12-48-54(45,46)51-53(43,44)47-11-15-20(50-52(40,41)42)19(37)25(49-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,37-38H,6-12H2,1-5H3,(H7-,27,28,29,30,31,35,39,40,41,42,43,44,45,46)/p+1/t15-,19-,20-,21+,25-/m1/s1
InChIKey
YKDFVXJTYIVYPM-ZMHDXICWSA-O
Compound name
[2-[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]ethylsulfanyl]-2-oxoethyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

867.19147 Da
Monoisotopic Mass

-5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 868.19875 256.9
[M+Na]+ 890.18069 264.1
[M-H]- 866.18419 256.1
[M+NH4]+ 885.22529 259.5
[M+K]+ 906.15463 257.1
[M+H-H2O]+ 850.18873 242.2
[M+HCOO]- 912.18967 260.6
[M+CH3COO]- 926.20532 263.8
[M+Na-2H]- 888.16614 265.4
[M]+ 867.19092 273.1
[M]- 867.19202 273.1
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.