CID 171119053

3s-hydroxy-5z,8z,11z-tetradecatetraenoyl-coa

Structural Information

Molecular Formula
C35H56N7O18P3S
SMILES
CC/C=C\C/C=C\C/C=C\C[C@@H](CC(=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)O
InChI
InChI=1S/C35H56N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h5-6,8-9,11-12,21-24,28-30,34,43,46-47H,4,7,10,13-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/b6-5-,9-8-,12-11-/t23-,24+,28+,29+,30-,34+/m0/s1
InChIKey
YLBVOXSKSDSVCO-LDTURAONSA-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] (3S,5Z,8Z,11Z)-3-hydroxytetradeca-5,8,11-trienethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

987.26154 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 988.26882 283.5
[M+Na]+ 1010.2508 287.1
[M-H]- 986.25426 283.4
[M+NH4]+ 1005.2954 284.0
[M+K]+ 1026.2247 280.4
[M+H-H2O]+ 970.25880 266.2
[M+HCOO]- 1032.2597 284.6
[M+CH3COO]- 1046.2754 287.3
[M+Na-2H]- 1008.2362 288.0
[M]+ 987.26099 285.6
[M]- 987.26209 285.6
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.