CID 105575

97431-24-8

Structural Information

Molecular Formula
C33H68O4
SMILES
CCCCCCCOCC(COCCCCCCC)(COCCCCCCC)COCCCCCCC
InChI
InChI=1S/C33H68O4/c1-5-9-13-17-21-25-34-29-33(30-35-26-22-18-14-10-6-2,31-36-27-23-19-15-11-7-3)32-37-28-24-20-16-12-8-4/h5-32H2,1-4H3
InChIKey
PIZFEKJNYKNABG-UHFFFAOYSA-N
Compound name
1-[3-heptoxy-2,2-bis(heptoxymethyl)propoxy]heptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

528.5118 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.519076 246.3
[M+Na]+ 551.501018 249.8
[M-H]- 527.504524 229.1
[M+NH4]+ 546.545623 245.8
[M+K]+ 567.474958 250.9
[M+H-H2O]+ 511.509060 244.1
[M+HCOO]- 573.510001 257.1
[M+CH3COO]- 587.525651 254.7
[M+Na-2H]- 549.486466 229.8
[M]+ 528.51125142 248.8
[M]- 528.51234858 248.8
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