CID 131204

Dexpanthenol

Structural Information

Molecular Formula
C9H19NO4
SMILES
CC(C)(CO)[C@H](C(=O)NCCCO)O
InChI
InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1
InChIKey
SNPLKNRPJHDVJA-ZETCQYMHSA-N
Compound name
(2R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide
Related CIDs

2D Structure

compound 2d structure
10
Annotation Hits

381
References

98877
Patents

205.13141 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.138686 148.8
[M+Na]+ 228.120628 152.8
[M-H]- 204.124134 144.6
[M+NH4]+ 223.165233 165.3
[M+K]+ 244.094568 151.8
[M+H-H2O]+ 188.128670 144.1
[M+HCOO]- 250.129611 165.7
[M+CH3COO]- 264.145261 182.1
[M+Na-2H]- 226.106076 151.2
[M]+ 205.13086142 147.8
[M]- 205.13195858 147.8
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

patents stripe