CID 55369

N-d-(+)-pantothenoyl-gamma-aminobutyric acid

Structural Information

Molecular Formula
C13H24N2O6
SMILES
CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCCC(=O)O)O
InChI
InChI=1S/C13H24N2O6/c1-13(2,8-16)11(20)12(21)15-7-5-9(17)14-6-3-4-10(18)19/h11,16,20H,3-8H2,1-2H3,(H,14,17)(H,15,21)(H,18,19)/t11-/m0/s1
InChIKey
LLRADWOTJSNFQO-NSHDSACASA-N
Compound name
4-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.16342 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.17070 171.0
[M+Na]+ 327.15264 172.4
[M+NH4]+ 322.19724 186.6
[M+K]+ 343.12658 173.3
[M-H]- 303.15614 164.6
[M+Na-2H]- 325.13809 167.3
[M]+ 304.16287 168.3
[M]- 304.16397 168.3
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.