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 209.4
[M+Na]+ 558.08529 212.1
[M+NH4]+ 553.12989 210.3
[M+K]+ 574.05923 215.4
[M-H]- 534.08879 208.3
[M+Na-2H]- 556.07074 207.3
[M]+ 535.09552 209.4
[M]- 535.09662 209.4
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.