CID 70678618

Acetyl-2'-(5''-phosphoribosyl)-3'-dephospho-coa

Structural Information

Molecular Formula
C28H46N7O21P3S
SMILES
CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)O)O
InChI
InChI=1S/C28H46N7O21P3S/c1-13(36)60-7-6-30-16(37)4-5-31-25(42)22(41)28(2,3)10-52-59(48,49)56-58(46,47)51-9-15-19(39)21(26(53-15)35-12-34-17-23(29)32-11-33-24(17)35)55-27-20(40)18(38)14(54-27)8-50-57(43,44)45/h11-12,14-15,18-22,26-27,38-41H,4-10H2,1-3H3,(H,30,37)(H,31,42)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t14-,15-,18-,19-,20-,21-,22+,26-,27+/m1/s1
InChIKey
WOVNUYQNJCXFOM-FHTDTEFWSA-N
Compound name
S-[2-[3-[[(2R)-4-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

941.168 Da
Monoisotopic Mass

-7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 942.17528 274.8
[M+Na]+ 964.15722 278.1
[M-H]- 940.16072 275.6
[M+NH4]+ 959.20182 275.7
[M+K]+ 980.13116 277.9
[M+H-H2O]+ 924.16526 261.4
[M+HCOO]- 986.16620 276.4
[M+CH3COO]- 1000.1819 279.2
[M+Na-2H]- 962.14267 277.3
[M]+ 941.16745 273.3
[M]- 941.16855 273.3
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.