CID 72193810

(r)-3-hydroxylignoceroyl-coa

Structural Information

Molecular Formula
C45H82N7O18P3S
SMILES
CCCCCCCCCCCCCCCCCCCCC[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/C45H82N7O18P3S/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/h31-34,38-40,44,53,56-57H,4-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/t33-,34-,38-,39-,40+,44-/m1/s1
InChIKey
QIBKBVRVOFIKLN-YSOWJFSKSA-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] (3R)-3-hydroxytetracosanethioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1133.465 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1134.4723 322.5
[M+Na]+ 1156.4542 326.5
[M-H]- 1132.4577 322.2
[M+NH4]+ 1151.4988 322.8
[M+K]+ 1172.4282 318.2
[M+H-H2O]+ 1116.4623 304.4
[M+HCOO]- 1178.4632 322.5
[M+CH3COO]- 1192.4789 324.3
[M+Na-2H]- 1154.4397 327.9
[M]+ 1133.4645 324.5
[M]- 1133.4655 324.5
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

No patent data available for this compound.