PubChemLite - Nsc624211 (C27H32O4)

Structural Information

Molecular Formula

SMILES

CC1(CCC2=CC3=C(C=C2O1)OC(C4C3OC5=C4C6=C(C=C5)OC(CC6)(C)C)(C)C)C

InChI

InChI=1S/C27H32O4/c1-25(2)11-9-15-13-17-21(14-20(15)30-25)31-27(5,6)23-22-16-10-12-26(3,4)29-18(16)7-8-19(22)28-24(17)23/h7-8,13-14,23-24H,9-12H2,1-6H3

InChIKey

RBXIIYKLGLKWAW-UHFFFAOYSA-N

Compound name

7,7,13,13,19,19-hexamethyl-8,12,20,25-tetraoxahexacyclo[12.11.0.02,11.04,9.015,24.016,21]pentacosa-2(11),3,9,15(24),16(21),22-hexaene

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]+	421.23735	200.2
[M+Na]+	443.21929	210.2
[M-H]-	419.22279	209.8
[M+NH4]+	438.26389	217.8
[M+K]+	459.19323	208.6
[M+H-H2O]+	403.22733	190.3
[M+HCOO]-	465.22827	205.2
[M+CH3COO]-	479.24392	209.6
[M+Na-2H]-	441.20474	203.5
[M]+	420.22952	203.1
[M]-	420.23062	203.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.23735

200.2

[M+Na]+

443.21929

210.2

[M-H]-

419.22279

209.8

[M+NH4]+

438.26389

217.8

[M+K]+

459.19323

208.6

[M+H-H2O]+

403.22733

190.3

[M+HCOO]-

465.22827

205.2

[M+CH3COO]-

479.24392

209.6

[M+Na-2H]-

441.20474

203.5

[M]+

420.22952

203.1

[M]-

420.23062

203.1

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

Nsc624211

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe