CID 25220904

S-[2-({n-[(2s)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate

Structural Information

Molecular Formula
C19H37N2O8PS
SMILES
CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O
InChI
InChI=1S/C19H37N2O8PS/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/h17,24H,4-14H2,1-3H3,(H,20,22)(H,21,25)(H2,26,27,28)/t17-/m1/s1
InChIKey
JIQRMRIKUIPMRV-QGZVFWFLSA-N
Compound name
S-[2-[3-[[(2S)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethyl] octanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

484.20084 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.20812 214.7
[M+Na]+ 507.19006 218.2
[M-H]- 483.19356 215.3
[M+NH4]+ 502.23466 216.9
[M+K]+ 523.16400 213.9
[M+H-H2O]+ 467.19810 202.4
[M+HCOO]- 529.19904 215.3
[M+CH3COO]- 543.21469 234.5
[M+Na-2H]- 505.17551 200.1
[M]+ 484.20029 209.7
[M]- 484.20139 209.7
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.