CID 136948350

Lipoyl-gmp

Structural Information

Molecular Formula
C18H26N5O9PS2
SMILES
C1CSSC1CCCCC(=O)NC2=NC3=C(C(=O)N2)N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O
InChI
InChI=1S/C18H26N5O9PS2/c24-11(4-2-1-3-9-5-6-34-35-9)20-18-21-15-12(16(27)22-18)19-8-23(15)17-14(26)13(25)10(32-17)7-31-33(28,29)30/h8-10,13-14,17,25-26H,1-7H2,(H2,28,29,30)(H2,20,21,22,24,27)/t9?,10-,13-,14-,17-/m1/s1
InChIKey
DVZGUOFXTLKZTJ-LQLSJNDNSA-N
Compound name
[(2R,3S,4R,5R)-5-[2-[5-(dithiolan-3-yl)pentanoylamino]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

551.09094 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.09822 205.7
[M+Na]+ 574.08016 207.8
[M-H]- 550.08366 205.7
[M+NH4]+ 569.12476 207.7
[M+K]+ 590.05410 207.0
[M+H-H2O]+ 534.08820 200.2
[M+HCOO]- 596.08914 211.7
[M+CH3COO]- 610.10479 235.0
[M+Na-2H]- 572.06561 201.1
[M]+ 551.09039 209.0
[M]- 551.09149 209.0
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

patents stripe