CID 86583433

Isotetradecanoyl-coa

Structural Information

Molecular Formula
C35H62N7O17P3S
SMILES
CC(C)CCCCCCCCCCC(=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/C35H62N7O17P3S/c1-23(2)13-11-9-7-5-6-8-10-12-14-26(44)63-18-17-37-25(43)15-16-38-33(47)30(46)35(3,4)20-56-62(53,54)59-61(51,52)55-19-24-29(58-60(48,49)50)28(45)34(57-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,45-46H,5-20H2,1-4H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t24-,28-,29-,30+,34-/m1/s1
InChIKey
AIBXWGHBFFDDCX-QSGBVPJFSA-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] 12-methyltridecanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

977.3136 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 978.32088 287.5
[M+Na]+ 1000.3028 292.1
[M-H]- 976.30632 287.3
[M+NH4]+ 995.34742 288.3
[M+K]+ 1016.2768 284.5
[M+H-H2O]+ 960.31086 270.4
[M+HCOO]- 1022.3118 288.9
[M+CH3COO]- 1036.3275 291.4
[M+Na-2H]- 998.28827 292.1
[M]+ 977.31305 291.4
[M]- 977.31415 291.4
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

No patent data available for this compound.