CID 447720

Pantothenyl-aminoethanol-acetate pivalic acid

Structural Information

Molecular Formula
C18H32N2O7
SMILES
CC(=O)OCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COC(=O)C(C)(C)C)O
InChI
InChI=1S/C18H32N2O7/c1-12(21)26-10-9-19-13(22)7-8-20-15(24)14(23)18(5,6)11-27-16(25)17(2,3)4/h14,23H,7-11H2,1-6H3,(H,19,22)(H,20,24)/t14-/m0/s1
InChIKey
MILJVOHYMMUVQM-AWEZNQCLSA-N
Compound name
[(3R)-4-[[3-(2-acetyloxyethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

388.22095 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.22823 195.0
[M+Na]+ 411.21017 205.3
[M-H]- 387.21367 203.0
[M+NH4]+ 406.25477 203.9
[M+K]+ 427.18411 200.4
[M+H-H2O]+ 371.21821 193.4
[M+HCOO]- 433.21915 199.0
[M+CH3COO]- 447.23480 223.3
[M+Na-2H]- 409.19562 188.4
[M]+ 388.22040 193.9
[M]- 388.22150 193.9
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