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]+ 347.217676 183.1
[M+Na]+ 369.199618 184.1
[M-H]- 345.203124 179.5
[M+NH4]+ 364.244223 191.1
[M+K]+ 385.173558 184.5
[M+H-H2O]+ 329.207660 177.4
[M+HCOO]- 391.208601 191.7
[M+CH3COO]- 405.224251 213.6
[M+Na-2H]- 367.185066 182.4
[M]+ 346.20985142 185.2
[M]- 346.21094858 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.