CID 162640002

2''-o-lipoyl-adp-d-ribose

Structural Information

Molecular Formula
C23H35N5O15P2S2
SMILES
C1CSS[C@@H]1CCCCC(=O)O[C@@H]2[C@@H]([C@H](OC2O)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)O)O
InChI
InChI=1S/C23H35N5O15P2S2/c24-20-15-21(26-9-25-20)28(10-27-15)22-18(32)16(30)12(40-22)7-38-44(34,35)43-45(36,37)39-8-13-17(31)19(23(33)41-13)42-14(29)4-2-1-3-11-5-6-46-47-11/h9-13,16-19,22-23,30-33H,1-8H2,(H,34,35)(H,36,37)(H2,24,25,26)/t11-,12-,13-,16-,17-,18-,19-,22-,23?/m1/s1
InChIKey
QVYAUSLTHSZPGE-PTDMADCPSA-N
Compound name
[(3R,4R,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2,4-dihydroxyoxolan-3-yl] 5-[(3R)-dithiolan-3-yl]pentanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

747.1046 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 748.11188 243.4
[M+Na]+ 770.09382 251.0
[M-H]- 746.09732 241.2
[M+NH4]+ 765.13842 245.5
[M+K]+ 786.06776 253.8
[M+H-H2O]+ 730.10186 231.6
[M+HCOO]- 792.10280 246.9
[M+CH3COO]- 806.11845 250.4
[M+Na-2H]- 768.07927 236.4
[M]+ 747.10405 246.9
[M]- 747.10515 246.9
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.