PubChemLite - 97600-39-0 (C60H80O12)

Structural Information

Molecular Formula

SMILES

CCOC(=O)COC1=C2CC3=CC(=CC(=C3OCC(=O)OCC)CC4=C(C(=CC(=C4)C(C)(C)C)CC5=C(C(=CC(=C5)C(C)(C)C)CC1=CC(=C2)C(C)(C)C)OCC(=O)OCC)OCC(=O)OCC)C(C)(C)C

InChI

InChI=1S/C60H80O12/c1-17-65-49(61)33-69-53-37-21-39-27-46(58(8,9)10)29-41(54(39)70-34-50(62)66-18-2)23-43-31-48(60(14,15)16)32-44(56(43)72-36-52(64)68-20-4)24-42-30-47(59(11,12)13)28-40(55(42)71-35-51(63)67-19-3)22-38(53)26-45(25-37)57(5,6)7/h25-32H,17-24,33-36H2,1-16H3

InChIKey

HZHADWCIBZZJNV-UHFFFAOYSA-N

Compound name

ethyl 2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(2-ethoxy-2-oxoethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetate

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]+	993.57228	321.1
[M+Na]+	1015.5542	331.7
[M-H]-	991.55772	324.4
[M+NH4]+	1010.5988	324.5
[M+K]+	1031.5282	304.9
[M+H-H2O]+	975.56226	298.2
[M+HCOO]-	1037.5632	324.8
[M+CH3COO]-	1051.5789	327.6
[M+Na-2H]-	1013.5397	336.7
[M]+	992.56445	346.1
[M]-	992.56555	346.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

993.57228

321.1

[M+Na]+

1015.5542

331.7

[M-H]-

991.55772

324.4

[M+NH4]+

1010.5988

324.5

[M+K]+

1031.5282

304.9

[M+H-H2O]+

975.56226

298.2

[M+HCOO]-

1037.5632

324.8

[M+CH3COO]-

1051.5789

327.6

[M+Na-2H]-

1013.5397

336.7

[M]+

992.56445

346.1

[M]-

992.56555

346.1

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

97600-39-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe