PubChemLite - 3,8,15,20,27,32-hexaoxatetracyclo[32.2.2.210,13.222,25]dotetraconta-1(36),10,11,13(12),22,23,25(24),34,37-nonaene-2,9,14,21,26,33-hexone (C36H36O12)

Structural Information

Molecular Formula

SMILES

C1CCOC(=O)C2=CC=C(C=C2)C(=O)OCCCCOC(=O)C3=CC=C(C=C3)C(=O)OCCCCOC(=O)C4=CC=C(C=C4)C(=O)OC1

InChI

InChI=1S/C36H36O12/c37-31-25-7-9-27(10-8-25)33(39)45-21-3-4-23-47-35(41)29-15-17-30(18-16-29)36(42)48-24-6-5-22-46-34(40)28-13-11-26(12-14-28)32(38)44-20-2-1-19-43-31/h7-18H,1-6,19-24H2

InChIKey

HRNLXZWSSMMFMP-UHFFFAOYSA-N

Compound name

3,8,15,20,27,32-hexaoxatetracyclo[32.2.2.210,13.222,25]dotetraconta-1(37),10,12,22(40),23,25(39),34(38),35,41-nonaene-2,9,14,21,26,33-hexone

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]+	661.22798	247.1
[M+Na]+	683.20992	253.9
[M-H]-	659.21342	246.0
[M+NH4]+	678.25452	249.0
[M+K]+	699.18386	243.4
[M+H-H2O]+	643.21796	240.5
[M+HCOO]-	705.21890	250.7
[M+CH3COO]-	719.23455	253.1
[M+Na-2H]-	681.19537	251.6
[M]+	660.22015	255.5
[M]-	660.22125	255.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

661.22798

247.1

[M+Na]+

683.20992

253.9

[M-H]-

659.21342

246.0

[M+NH4]+

678.25452

249.0

[M+K]+

699.18386

243.4

[M+H-H2O]+

643.21796

240.5

[M+HCOO]-

705.21890

250.7

[M+CH3COO]-

719.23455

253.1

[M+Na-2H]-

681.19537

251.6

[M]+

660.22015

255.5

[M]-

660.22125

255.5

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

3,8,15,20,27,32-hexaoxatetracyclo[32.2.2.210,13.222,25]dotetraconta-1(36),10,11,13(12),22,23,25(24),34,37-nonaene-2,9,14,21,26,33-hexone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe