CID 25011726

Pantothenyl-aminoethanol-11-pivalic acid

Structural Information

Molecular Formula
C16H30N2O6
SMILES
CC(C)(C)C(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)NCCO)O
InChI
InChI=1S/C16H30N2O6/c1-15(2,3)14(23)24-10-16(4,5)12(21)13(22)18-7-6-11(20)17-8-9-19/h12,19,21H,6-10H2,1-5H3,(H,17,20)(H,18,22)/t12-/m0/s1
InChIKey
BUEKNBNKVUKNIB-LBPRGKRZSA-N
Compound name
[(3R)-3-hydroxy-4-[[3-(2-hydroxyethylamino)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.2104 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.21768 183.1
[M+Na]+ 369.19962 184.1
[M-H]- 345.20312 179.5
[M+NH4]+ 364.24422 191.1
[M+K]+ 385.17356 184.5
[M+H-H2O]+ 329.20766 177.4
[M+HCOO]- 391.20860 191.7
[M+CH3COO]- 405.22425 213.6
[M+Na-2H]- 367.18507 182.4
[M]+ 346.20985 185.2
[M]- 346.21095 185.2
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.