CID 70678693

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

Structural Information

Molecular Formula
C26H44N7O20P3S
SMILES
CC(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)[C@H](C(=O)NCCC(=O)NCCS)O
InChI
InChI=1S/C26H44N7O20P3S/c1-26(2,20(38)23(39)29-4-3-14(34)28-5-6-57)9-49-56(45,46)53-55(43,44)48-8-13-17(36)19(24(50-13)33-11-32-15-21(27)30-10-31-22(15)33)52-25-18(37)16(35)12(51-25)7-47-54(40,41)42/h10-13,16-20,24-25,35-38,57H,3-9H2,1-2H3,(H,28,34)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t12-,13-,16-,17-,18-,19-,20+,24-,25+/m1/s1
InChIKey
QPIDRKLSWXSKDV-JIRKQKIOSA-N
Compound name
[[(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] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

899.1575 Da
Monoisotopic Mass

-7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 900.16478 270.4
[M+Na]+ 922.14672 274.4
[M-H]- 898.15022 270.3
[M+NH4]+ 917.19132 271.4
[M+K]+ 938.12066 274.5
[M+H-H2O]+ 882.15476 257.3
[M+HCOO]- 944.15570 272.2
[M+CH3COO]- 958.17135 275.1
[M+Na-2H]- 920.13217 271.5
[M]+ 899.15695 268.3
[M]- 899.15805 268.3
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

patents stripe