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

19
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

literature stripe

Patent stripe

patents stripe