CID 44150478

85168-96-3

Structural Information

Molecular Formula
C69H78O15
SMILES
CC(C)(C1=CC=C(C=C1)OCC2CO2)C3=CC=C(C=C3)OCC(COC4=CC(=CC(=C4)OCC(COC5=CC=C(C=C5)C(C)(C)C6=CC=C(C=C6)OCC7CO7)O)OCC(COC8=CC=C(C=C8)C(C)(C)C9=CC=C(C=C9)OCC1CO1)O)O
InChI
InChI=1S/C69H78O15/c1-67(2,49-13-25-58(26-14-49)79-40-64-43-82-64)46-7-19-55(20-8-46)73-34-52(70)37-76-61-31-62(77-38-53(71)35-74-56-21-9-47(10-22-56)68(3,4)50-15-27-59(28-16-50)80-41-65-44-83-65)33-63(32-61)78-39-54(72)36-75-57-23-11-48(12-24-57)69(5,6)51-17-29-60(30-18-51)81-42-66-45-84-66/h7-33,52-54,64-66,70-72H,34-45H2,1-6H3
InChIKey
LUJXRCDTCHTUOW-UHFFFAOYSA-N
Compound name
1-[3,5-bis[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propoxy]phenoxy]-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1146.534 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1147.541276 285.7
[M+Na]+ 1169.523218 298.2
[M-H]- 1145.526724 291.1
[M+NH4]+ 1164.567823 291.1
[M+K]+ 1185.497158 284.7
[M+H-H2O]+ 1129.531260 269.9
[M+HCOO]- 1191.532201 291.8
[M+CH3COO]- 1205.547851 293.6
[M+Na-2H]- 1167.508666 305.9
[M]+ 1146.53345142 309.2
[M]- 1146.53454858 309.2
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.