CID 177844036

Badge-buetoh-h2o

Structural Information

Molecular Formula
C27H40O7
SMILES
CCCCOCCOCC(COC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)OCC(CO)O)O
InChI
InChI=1S/C27H40O7/c1-4-5-14-31-15-16-32-18-24(30)20-34-26-12-8-22(9-13-26)27(2,3)21-6-10-25(11-7-21)33-19-23(29)17-28/h6-13,23-24,28-30H,4-5,14-20H2,1-3H3
InChIKey
MCHHLYDIBOPBCI-UHFFFAOYSA-N
Compound name
3-[4-[2-[4-[3-(2-butoxyethoxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.2774 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.284676 219.2
[M+Na]+ 499.266618 219.1
[M-H]- 475.270124 219.7
[M+NH4]+ 494.311223 224.2
[M+K]+ 515.240558 216.5
[M+H-H2O]+ 459.274660 209.6
[M+HCOO]- 521.275601 232.1
[M+CH3COO]- 535.291251 232.0
[M+Na-2H]- 497.252066 216.8
[M]+ 476.27685142 226.1
[M]- 476.27794858 226.1
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

No patent data available for this compound.