CID 50990909

Malonyl-4'-phosphopantetheine

Structural Information

Molecular Formula
C14H25N2O10PS
SMILES
CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)O)O
InChI
InChI=1S/C14H25N2O10PS/c1-14(2,8-26-27(23,24)25)12(21)13(22)16-4-3-9(17)15-5-6-28-11(20)7-10(18)19/h12,21H,3-8H2,1-2H3,(H,15,17)(H,16,22)(H,18,19)(H2,23,24,25)/t12-/m0/s1
InChIKey
RNFWAFOKCVKQGB-LBPRGKRZSA-N
Compound name
3-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethylsulfanyl]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.09674 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.10402 198.3
[M+Na]+ 467.08596 201.6
[M-H]- 443.08946 203.5
[M+NH4]+ 462.13056 201.6
[M+K]+ 483.05990 195.5
[M+H-H2O]+ 427.09400 186.3
[M+HCOO]- 489.09494 197.6
[M+CH3COO]- 503.11059 222.8
[M+Na-2H]- 465.07141 185.7
[M]+ 444.09619 193.1
[M]- 444.09729 193.1
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.