CID 71581076

(15z)-3-oxotetracosenoyl-coa

Structural Information

Molecular Formula
C45H78N7O18P3S
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)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
InChI
InChI=1S/C45H78N7O18P3S/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/h11-12,31-32,34,38-40,44,56-57H,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-/t34-,38-,39-,40+,44-/m1/s1
InChIKey
OYATWRUGHUAXMW-YVBAAGQKSA-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)-3-oxotetracos-15-enethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1129.4337 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1130.4410 317.5
[M+Na]+ 1152.4229 321.5
[M-H]- 1128.4264 317.5
[M+NH4]+ 1147.4675 317.9
[M+K]+ 1168.3969 312.6
[M+H-H2O]+ 1112.4310 299.5
[M+HCOO]- 1174.4319 317.7
[M+CH3COO]- 1188.4476 319.6
[M+Na-2H]- 1150.4084 322.9
[M]+ 1129.4332 319.9
[M]- 1129.4342 319.9
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.