CID 5288705

Lipoyl-amp

Structural Information

Molecular Formula
C18H26N5O8PS2
SMILES
C1CSS[C@@H]1CCCCC(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O
InChI
InChI=1S/C18H26N5O8PS2/c19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)11(30-18)7-29-32(27,28)31-12(24)4-2-1-3-10-5-6-33-34-10/h8-11,14-15,18,25-26H,1-7H2,(H,27,28)(H2,19,20,21)/t10-,11-,14-,15-,18-/m1/s1
InChIKey
QWEGOCJRZOKSOE-ADUAKINBSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 5-[(3R)-dithiolan-3-yl]pentanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

91
Patents

535.09607 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.10335 203.8
[M+Na]+ 558.08529 206.7
[M-H]- 534.08879 205.7
[M+NH4]+ 553.12989 207.7
[M+K]+ 574.05923 206.7
[M+H-H2O]+ 518.09333 197.5
[M+HCOO]- 580.09427 212.0
[M+CH3COO]- 594.10992 234.8
[M+Na-2H]- 556.07074 198.5
[M]+ 535.09552 208.5
[M]- 535.09662 208.5
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.