CID 72715837

Tetradecanedioyl-coa(5-)

Structural Information

Molecular Formula
C35H60N7O19P3S
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)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCC(=O)O)O
InChI
InChI=1S/C35H60N7O19P3S/c1-35(2,30(48)33(49)38-16-15-24(43)37-17-18-65-26(46)14-12-10-8-6-4-3-5-7-9-11-13-25(44)45)20-58-64(55,56)61-63(53,54)57-19-23-29(60-62(50,51)52)28(47)34(59-23)42-22-41-27-31(36)39-21-40-32(27)42/h21-23,28-30,34,47-48H,3-20H2,1-2H3,(H,37,43)(H,38,49)(H,44,45)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/t23-,28-,29-,30+,34-/m1/s1
InChIKey
TVXJIGZINAEEEG-XIOMLZLPSA-N
Compound name
14-[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]ethylsulfanyl]-14-oxotetradecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1007.2878 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1008.2951 290.1
[M+Na]+ 1030.2770 293.5
[M-H]- 1006.2805 289.9
[M+NH4]+ 1025.3216 290.4
[M+K]+ 1046.2510 286.8
[M+H-H2O]+ 990.28506 273.0
[M+HCOO]- 1052.2860 290.9
[M+CH3COO]- 1066.3017 293.3
[M+Na-2H]- 1028.2625 294.6
[M]+ 1007.2873 291.1
[M]- 1007.2883 291.1
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

No patent data available for this compound.