PubChemLite - Dtxsid40889078 (C73H76O11)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1129.5461	282.9
[M+Na]+	1151.5280	293.7
[M-H]-	1127.5315	287.0
[M+NH4]+	1146.5726	287.4
[M+K]+	1167.5020	283.6
[M+H-H2O]+	1111.5361	271.2
[M+HCOO]-	1173.5370	288.1
[M+CH3COO]-	1187.5527	289.6
[M+Na-2H]-	1149.5135	297.8
[M]+	1128.5383	300.8
[M]-	1128.5393	300.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1129.5461

282.9

[M+Na]+

1151.5280

293.7

[M-H]-

1127.5315

287.0

[M+NH4]+

1146.5726

287.4

[M+K]+

1167.5020

283.6

[M+H-H2O]+

1111.5361

271.2

[M+HCOO]-

1173.5370

288.1

[M+CH3COO]-

1187.5527

289.6

[M+Na-2H]-

1149.5135

297.8

[M]+

1128.5383

300.8

[M]-

1128.5393

300.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Dtxsid40889078

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe