CID 21118873

Methylbutylphenyl decyloxybenzoate, (2s)-

Structural Information

Molecular Formula
C28H40O3
SMILES
CCCCCCCCCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C[C@@H](C)CC
InChI
InChI=1S/C28H40O3/c1-4-6-7-8-9-10-11-12-21-30-26-19-15-25(16-20-26)28(29)31-27-17-13-24(14-18-27)22-23(3)5-2/h13-20,23H,4-12,21-22H2,1-3H3/t23-/m0/s1
InChIKey
AXTSICLPKIDIMY-QHCPKHFHSA-N
Compound name
[4-[(2S)-2-methylbutyl]phenyl] 4-decoxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

271
Patents

424.29776 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.30504 213.2
[M+Na]+ 447.28698 215.0
[M-H]- 423.29048 217.6
[M+NH4]+ 442.33158 222.8
[M+K]+ 463.26092 210.0
[M+H-H2O]+ 407.29502 203.0
[M+HCOO]- 469.29596 231.4
[M+CH3COO]- 483.31161 231.9
[M+Na-2H]- 445.27243 209.6
[M]+ 424.29721 220.0
[M]- 424.29831 220.0
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