CID 87925217

22-oxo-behenoyl-coa

Structural Information

Molecular Formula
C43H76N7O18P3S
SMILES
CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCCCCCC=O)O
InChI
InChI=1S/C43H76N7O18P3S/c1-43(2,29-65-71(62,63)68-70(60,61)64-28-32-37(67-69(57,58)59)36(54)42(66-32)50-31-49-35-39(44)47-30-48-40(35)50)38(55)41(56)46-24-23-33(52)45-25-27-72-34(53)22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-26-51/h26,30-32,36-38,42,54-55H,3-25,27-29H2,1-2H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/t32-,36-,37-,38+,42-/m1/s1
InChIKey
DROSANFEMLESIE-GNSUAQHMSA-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] 22-oxodocosanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

1103.4181 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1104.4254 316.3
[M+Na]+ 1126.4073 324.0
[M+NH4]+ 1121.4519 320.3
[M+K]+ 1142.3813 315.8
[M-H]- 1102.4108 315.4
[M+Na-2H]- 1124.3928 319.7
[M]+ 1103.4176 319.4
[M]- 1103.4186 319.4
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

patents stripe