CID 136666735

(r)-lipoyl-gmp(1-)

Structural Information

Molecular Formula
C18H26N5O9PS2
SMILES
C1CSS[C@@H]1CCCCC(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O
InChI
InChI=1S/C18H26N5O9PS2/c19-18-21-15-12(16(27)22-18)20-8-23(15)17-14(26)13(25)10(31-17)7-30-33(28,29)32-11(24)4-2-1-3-9-5-6-34-35-9/h8-10,13-14,17,25-26H,1-7H2,(H,28,29)(H3,19,21,22,27)/t9-,10-,13-,14-,17-/m1/s1
InChIKey
CBFBRENOWPXOON-GDHWZLSQSA-N
Compound name
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 5-[(3R)-dithiolan-3-yl]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

551.09094 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.09822 206.2
[M+Na]+ 574.08016 208.8
[M-H]- 550.08366 207.1
[M+NH4]+ 569.12476 208.7
[M+K]+ 590.05410 208.4
[M+H-H2O]+ 534.08820 200.5
[M+HCOO]- 596.08914 213.1
[M+CH3COO]- 610.10479 236.4
[M+Na-2H]- 572.06561 200.9
[M]+ 551.09039 210.3
[M]- 551.09149 210.3
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.