CID 87539889

Dtxsid40889078

Structural Information

Molecular Formula
C73H76O11
SMILES
CC(C)(C1=CC=C(C=C1)C(C)(C2=CC=C(C=C2)OCC3CO3)C4=CC=C(C=C4)OCC(COC5=CC=C(C=C5)C(C)(C6=CC=C(C=C6)C(C)(C)C7=CC=C(C=C7)OCC8CO8)C9=CC=C(C=C9)OCC1CO1)O)C1=CC=C(C=C1)OCC1CO1
InChI
InChI=1S/C73H76O11/c1-70(2,51-15-27-62(28-16-51)77-41-66-45-81-66)49-7-11-53(12-8-49)72(5,57-23-35-64(36-24-57)79-43-68-47-83-68)55-19-31-60(32-20-55)75-39-59(74)40-76-61-33-21-56(22-34-61)73(6,58-25-37-65(38-26-58)80-44-69-48-84-69)54-13-9-50(10-14-54)71(3,4)52-17-29-63(30-18-52)78-42-67-46-82-67/h7-38,59,66-69,74H,39-48H2,1-6H3
InChIKey
UADFTMJGFBALAH-UHFFFAOYSA-N
Compound name
1,3-bis[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]ethyl]phenoxy]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

331
Patents

1128.5388 Da
Monoisotopic Mass

15.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1129.5461 326.0
[M+Na]+ 1151.5280 326.9
[M+NH4]+ 1146.5726 326.6
[M+K]+ 1167.5020 327.6
[M-H]- 1127.5315 325.7
[M+Na-2H]- 1149.5135 331.0
[M]+ 1128.5383 326.4
[M]- 1128.5393 326.4
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