CID 49852422

(s)-ethylmalonyl-coa

Structural Information

Molecular Formula
C26H42N7O19P3S
SMILES
CC[C@@H](C(=O)O)C(=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)OP(=O)(O)O)O
InChI
InChI=1S/C26H42N7O19P3S/c1-4-13(24(38)39)25(40)56-8-7-28-15(34)5-6-29-22(37)19(36)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-18(51-53(41,42)43)17(35)23(50-14)33-12-32-16-20(27)30-11-31-21(16)33/h11-14,17-19,23,35-36H,4-10H2,1-3H3,(H,28,34)(H,29,37)(H,38,39)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t13-,14+,17+,18+,19-,23+/m0/s1
InChIKey
VUGZQVCBBBEZQE-UQCJFRAESA-N
Compound name
(2S)-2-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanylcarbonyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

23
Patents

881.1469 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 882.15418 258.4
[M+Na]+ 904.13612 261.6
[M-H]- 880.13962 259.0
[M+NH4]+ 899.18072 259.2
[M+K]+ 920.11006 256.1
[M+H-H2O]+ 864.14416 242.0
[M+HCOO]- 926.14510 260.4
[M+CH3COO]- 940.16075 263.5
[M+Na-2H]- 902.12157 263.5
[M]+ 881.14635 261.5
[M]- 881.14745 261.5
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.