CID 87087709

2-methylvaleryl-coa

Structural Information

Molecular Formula
C27H46N7O17P3S
SMILES
CCCC(C)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/C27H46N7O17P3S/c1-5-6-15(2)26(39)55-10-9-29-17(35)7-8-30-24(38)21(37)27(3,4)12-48-54(45,46)51-53(43,44)47-11-16-20(50-52(40,41)42)19(36)25(49-16)34-14-33-18-22(28)31-13-32-23(18)34/h13-16,19-21,25,36-37H,5-12H2,1-4H3,(H,29,35)(H,30,38)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t15?,16-,19-,20-,21+,25-/m1/s1
InChIKey
LHPULTTWLKQXCY-XGGCCDIMSA-N
Compound name
S-[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]ethyl] 2-methylpentanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

112
Patents

865.18835 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 866.19563 261.1
[M+Na]+ 888.17757 265.6
[M-H]- 864.18107 260.9
[M+NH4]+ 883.22217 262.1
[M+K]+ 904.15151 259.3
[M+H-H2O]+ 848.18561 244.8
[M+HCOO]- 910.18655 263.2
[M+CH3COO]- 924.20220 266.4
[M+Na-2H]- 886.16302 265.0
[M]+ 865.18780 265.1
[M]- 865.18890 265.1
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