CID 72193794

(3r,15z)-3-hydroxytetracosenoyl-coa(4-)

Structural Information

Molecular Formula
C45H80N7O18P3S
SMILES
CCCCCCCC/C=C\CCCCCCCCCCC[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/C45H80N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h11-12,31-34,38-40,44,53,56-57H,4-10,13-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/b12-11-/t33-,34-,38-,39-,40+,44-/m1/s1
InChIKey
SOQFCYAWKYIIHN-DQUKXGFZSA-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] (Z,3R)-3-hydroxytetracos-15-enethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1131.4493 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1132.4566 320.3
[M+Na]+ 1154.4385 324.2
[M-H]- 1130.4420 320.1
[M+NH4]+ 1149.4831 320.6
[M+K]+ 1170.4125 315.9
[M+H-H2O]+ 1114.4466 302.2
[M+HCOO]- 1176.4475 320.4
[M+CH3COO]- 1190.4632 322.2
[M+Na-2H]- 1152.4240 325.7
[M]+ 1131.4488 322.3
[M]- 1131.4498 322.3
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.