CID 86289201

(2s)-methylpentadecanoyl-coa

Structural Information

Molecular Formula
C37H66N7O17P3S
SMILES
CCCCCCCCCCCCC[C@H](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/C37H66N7O17P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-25(2)36(49)65-20-19-39-27(45)17-18-40-34(48)31(47)37(3,4)22-58-64(55,56)61-63(53,54)57-21-26-30(60-62(50,51)52)29(46)35(59-26)44-24-43-28-32(38)41-23-42-33(28)44/h23-26,29-31,35,46-47H,5-22H2,1-4H3,(H,39,45)(H,40,48)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t25-,26+,29+,30+,31-,35+/m0/s1
InChIKey
FWYJQYHZZHUZRP-CQCJWWKRSA-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] (2S)-2-methylpentadecanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1005.34485 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1006.352126 294.0
[M+Na]+ 1028.334068 298.6
[M-H]- 1004.337574 293.8
[M+NH4]+ 1023.378673 294.8
[M+K]+ 1044.308008 290.8
[M+H-H2O]+ 988.342110 276.7
[M+HCOO]- 1050.343051 295.2
[M+CH3COO]- 1064.358701 297.6
[M+Na-2H]- 1026.319516 298.8
[M]+ 1005.34430142 297.9
[M]- 1005.34539858 297.9
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.