CID 72715820

(3s)-hydroxytetradecanedioyl-coa(5-)

Structural Information

Molecular Formula
C35H60N7O20P3S
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)C[C@H](CCCCCCCCCCC(=O)O)O)O
InChI
InChI=1S/C35H60N7O20P3S/c1-35(2,30(49)33(50)38-14-13-24(44)37-15-16-66-26(47)17-22(43)11-9-7-5-3-4-6-8-10-12-25(45)46)19-59-65(56,57)62-64(54,55)58-18-23-29(61-63(51,52)53)28(48)34(60-23)42-21-41-27-31(36)39-20-40-32(27)42/h20-23,28-30,34,43,48-49H,3-19H2,1-2H3,(H,37,44)(H,38,50)(H,45,46)(H,54,55)(H,56,57)(H2,36,39,40)(H2,51,52,53)/t22-,23+,28+,29+,30-,34+/m0/s1
InChIKey
FFGRDSVMHUQCLS-FPTUOSRSSA-N
Compound name
(12S)-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]-12-hydroxy-14-oxotetradecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1023.28265 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1024.2899 290.6
[M+Na]+ 1046.2719 293.2
[M-H]- 1022.2754 291.1
[M+NH4]+ 1041.3165 290.9
[M+K]+ 1062.2458 287.1
[M+H-H2O]+ 1006.2799 273.3
[M+HCOO]- 1068.2809 291.3
[M+CH3COO]- 1082.2965 293.8
[M+Na-2H]- 1044.2573 296.5
[M]+ 1023.2821 291.8
[M]- 1023.2832 291.8
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.