CID 155920180

Chebi:172384

Structural Information

Molecular Formula
C19H35N2O8PS
SMILES
C/C=C\CCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O
InChI
InChI=1S/C19H35N2O8PS/c1-4-5-6-7-8-9-16(23)31-13-12-20-15(22)10-11-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h4-5,17,24H,6-14H2,1-3H3,(H,20,22)(H,21,25)(H2,26,27,28)/b5-4-/t17-/m0/s1
InChIKey
VFKKOGCWUVRICY-CHYADLBTSA-N
Compound name
S-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethyl] (Z)-oct-6-enethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

482.18518 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.19246 212.6
[M+Na]+ 505.17440 216.7
[M-H]- 481.17790 214.1
[M+NH4]+ 500.21900 215.2
[M+K]+ 521.14834 212.0
[M+H-H2O]+ 465.18244 200.4
[M+HCOO]- 527.18338 214.1
[M+CH3COO]- 541.19903 233.0
[M+Na-2H]- 503.15985 198.6
[M]+ 482.18463 207.5
[M]- 482.18573 207.5
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.