PubChemLite - 156028-30-7 (C64H56O10)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC=C(C=C1)OC2=C3C4=C(C=C5C6=C4C(=C(C=C6C(=O)OC5=O)OC7=CC=C(C=C7)C(C)(C)C)C8=C(C=C9C(=C38)C(=C2)C(=O)OC9=O)OC1=CC=C(C=C1)C(C)(C)C)OC1=CC=C(C=C1)C(C)(C)C

InChI

InChI=1S/C64H56O10/c1-61(2,3)33-13-21-37(22-14-33)69-45-29-41-49-42(58(66)73-57(41)65)31-47(71-39-25-17-35(18-26-39)63(7,8)9)53-54-48(72-40-27-19-36(20-28-40)64(10,11)12)32-44-50-43(59(67)74-60(44)68)30-46(52(56(50)54)51(45)55(49)53)70-38-23-15-34(16-24-38)62(4,5)6/h13-32H,1-12H3

InChIKey

OIBUEAFZCMYHPY-UHFFFAOYSA-N

Compound name

11,14,22,26-tetrakis(4-tert-butylphenoxy)-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone

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]+	985.39458	298.4
[M+Na]+	1007.3765	311.9
[M-H]-	983.38002	303.6
[M+NH4]+	1002.4211	305.2
[M+K]+	1023.3505	295.0
[M+H-H2O]+	967.38456	288.7
[M+HCOO]-	1029.3855	305.8
[M+CH3COO]-	1043.4012	307.9
[M+Na-2H]-	1005.3620	317.7
[M]+	984.38675	334.6
[M]-	984.38785	334.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

985.39458

298.4

[M+Na]+

1007.3765

311.9

[M-H]-

983.38002

303.6

[M+NH4]+

1002.4211

305.2

[M+K]+

1023.3505

295.0

[M+H-H2O]+

967.38456

288.7

[M+HCOO]-

1029.3855

305.8

[M+CH3COO]-

1043.4012

307.9

[M+Na-2H]-

1005.3620

317.7

[M]+

984.38675

334.6

[M]-

984.38785

334.6

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

156028-30-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe