CID 5497112

Linoleoyl-coa

Structural Information

Molecular Formula
C39H66N7O17P3S
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=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/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,26-28,32-34,38,49-50H,4-7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b9-8-,12-11-/t28-,32-,33-,34+,38-/m1/s1
InChIKey
YECLLIMZHNYFCK-RRNJGNTNSA-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] (9Z,12Z)-octadeca-9,12-dienethioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

25
References

355
Patents

1029.3448 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1030.3521 298.4
[M+Na]+ 1052.3340 302.9
[M-H]- 1028.3375 297.6
[M+NH4]+ 1047.3786 298.8
[M+K]+ 1068.3080 295.0
[M+H-H2O]+ 1012.3421 281.0
[M+HCOO]- 1074.3430 299.2
[M+CH3COO]- 1088.3587 301.5
[M+Na-2H]- 1050.3195 301.9
[M]+ 1029.3443 300.1
[M]- 1029.3453 300.1
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

patents stripe