CID 58240623

Npdin

Structural Information

Molecular Formula
C23H44O4
SMILES
CC(CC(=O)OCC(C)(C)COC(=O)CC(C)CC(C)(C)C)CC(C)(C)C
InChI
InChI=1S/C23H44O4/c1-17(13-21(3,4)5)11-19(24)26-15-23(9,10)16-27-20(25)12-18(2)14-22(6,7)8/h17-18H,11-16H2,1-10H3
InChIKey
XXBXDAPNXSZAMH-UHFFFAOYSA-N
Compound name
[2,2-dimethyl-3-(3,5,5-trimethylhexanoyloxy)propyl] 3,5,5-trimethylhexanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

513
Patents

384.32397 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.33125 198.2
[M+Na]+ 407.31319 205.3
[M-H]- 383.31669 197.2
[M+NH4]+ 402.35779 207.1
[M+K]+ 423.28713 199.8
[M+H-H2O]+ 367.32123 193.5
[M+HCOO]- 429.32217 206.5
[M+CH3COO]- 443.33782 225.7
[M+Na-2H]- 405.29864 195.8
[M]+ 384.32342 203.7
[M]- 384.32452 203.7
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

patents stripe