CID 155920190

Chebi:172389

Structural Information

Molecular Formula
C25H47N2O8PS
SMILES
CCCC/C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O
InChI
InChI=1S/C25H47N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-22(29)37-19-18-26-21(28)16-17-27-24(31)23(30)25(2,3)20-35-36(32,33)34/h7-8,23,30H,4-6,9-20H2,1-3H3,(H,26,28)(H,27,31)(H2,32,33,34)/b8-7-/t23-/m0/s1
InChIKey
PVYTUCQHZTYRCD-YLNCNTMDSA-N
Compound name
S-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethyl] (Z)-tetradec-9-enethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

566.27905 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.28633 233.8
[M+Na]+ 589.26827 236.8
[M-H]- 565.27177 233.0
[M+NH4]+ 584.31287 236.2
[M+K]+ 605.24221 234.5
[M+H-H2O]+ 549.27631 220.8
[M+HCOO]- 611.27725 232.8
[M+CH3COO]- 625.29290 250.1
[M+Na-2H]- 587.25372 217.0
[M]+ 566.27850 228.6
[M]- 566.27960 228.6
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.