CID 75622

20-(4-(1,1,3,3-tetramethylbutyl)phenoxy)-3,6,9,12,15,18-hexaoxaicosan-1-ol

Structural Information

Molecular Formula
C28H50O8
SMILES
CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCO
InChI
InChI=1S/C28H50O8/c1-27(2,3)24-28(4,5)25-6-8-26(9-7-25)36-23-22-35-21-20-34-19-18-33-17-16-32-15-14-31-13-12-30-11-10-29/h6-9,29H,10-24H2,1-5H3
InChIKey
HNLXNOZHXNSSPN-UHFFFAOYSA-N
Compound name
2-[2-[2-[2-[2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

13316
Patents

514.3506 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.35788 232.2
[M+Na]+ 537.33982 231.5
[M-H]- 513.34332 204.4
[M+NH4]+ 532.38442 215.4
[M+K]+ 553.31376 230.5
[M+H-H2O]+ 497.34786 222.8
[M+HCOO]- 559.34880 231.3
[M+CH3COO]- 573.36445 242.3
[M+Na-2H]- 535.32527 232.4
[M]+ 514.35005 216.6
[M]- 514.35115 216.6
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