CID 72193778

Trans-2-triacontenoyl-coa(4-)

Structural Information

Molecular Formula
C51H92N7O17P3S
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/C(=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/C51H92N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h30-31,38-40,44-46,50,61-62H,4-29,32-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/b31-30+/t40-,44-,45-,46+,50-/m1/s1
InChIKey
LXCAGLOJPFZAKV-OGGZNINVSA-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] (E)-triacont-2-enethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1199.5483 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1200.5556 339.0
[M+Na]+ 1222.5375 343.7
[M-H]- 1198.5410 338.2
[M+NH4]+ 1217.5821 339.2
[M+K]+ 1238.5115 334.0
[M+H-H2O]+ 1182.5456 320.7
[M+HCOO]- 1244.5465 338.7
[M+CH3COO]- 1258.5622 340.0
[M+Na-2H]- 1220.5230 343.6
[M]+ 1199.5478 340.7
[M]- 1199.5488 340.7
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.