CID 155920182

Chebi:172385

Structural Information

Molecular Formula
C22H43N2O8PS
SMILES
CC(C)CCCC(C)CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O
InChI
InChI=1S/C22H43N2O8PS/c1-16(2)7-6-8-17(3)9-10-19(26)34-14-13-23-18(25)11-12-24-21(28)20(27)22(4,5)15-32-33(29,30)31/h16-17,20,27H,6-15H2,1-5H3,(H,23,25)(H,24,28)(H2,29,30,31)/t17?,20-/m0/s1
InChIKey
UGVIHVOYCYWYSX-OZBJMMHXSA-N
Compound name
S-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethyl] 4,8-dimethylnonanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

526.2478 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.25508 223.4
[M+Na]+ 549.23702 227.2
[M-H]- 525.24052 225.7
[M+NH4]+ 544.28162 228.6
[M+K]+ 565.21096 225.4
[M+H-H2O]+ 509.24506 211.9
[M+HCOO]- 571.24600 218.1
[M+CH3COO]- 585.26165 244.7
[M+Na-2H]- 547.22247 208.9
[M]+ 526.24725 218.9
[M]- 526.24835 218.9
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.