CID 91825594

3-dehydrocarnityl coa(3-)

Structural Information

Molecular Formula
C28H48N8O18P3S
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)CC(=O)C[N+](C)(C)C)O
InChI
InChI=1S/C28H47N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-15,17,21-23,27,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/p+1/t17-,21-,22-,23+,27-/m1/s1
InChIKey
QNOIWONXQXNHSB-SVHODSNWSA-O
Compound name
[4-[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]-2,4-dioxobutyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

909.202 Da
Monoisotopic Mass

-5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 910.20928 260.6
[M+Na]+ 932.19122 267.2
[M-H]- 908.19472 260.8
[M+NH4]+ 927.23582 263.3
[M+K]+ 948.16516 259.9
[M+H-H2O]+ 892.19926 245.7
[M+HCOO]- 954.20020 264.3
[M+CH3COO]- 968.21585 267.4
[M+Na-2H]- 930.17667 270.7
[M]+ 909.20145 277.6
[M]- 909.20255 277.6
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.