CID 46846236

S-octanoyl-4'-phosphopantetheine(2-)

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-/m0/s1
InChIKey
JIQRMRIKUIPMRV-KRWDZBQOSA-N
Compound name
S-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethyl] octanethioate
Related CIDs

2D Structure

compound 2d structure
1
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 225.0
[M+NH4]+ 502.23466 221.8
[M+K]+ 523.16400 217.6
[M-H]- 483.19356 216.1
[M+Na-2H]- 505.17551 222.3
[M]+ 484.20029 216.9
[M]- 484.20139 216.9
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.