CID 91819959

(2e,11z)-hexadec-2,11-dienoyl-coa

Structural Information

Molecular Formula
C37H62N7O17P3S
SMILES
CCCC/C=C\CCCCCCC/C=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/C37H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h7-8,16-17,24-26,30-32,36,47-48H,4-6,9-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b8-7-,17-16+/t26-,30-,31-,32+,36-/m1/s1
InChIKey
AMSSMXHTRODKSM-FYYFNCOUSA-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] (2E,11Z)-hexadeca-2,11-dienethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1001.3136 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1002.3209 291.3
[M+Na]+ 1024.3028 299.1
[M+NH4]+ 1019.3474 295.4
[M+K]+ 1040.2768 292.0
[M-H]- 1000.3063 290.1
[M+Na-2H]- 1022.2883 295.3
[M]+ 1001.3131 294.2
[M]- 1001.3141 294.2
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.