PubChemLite - Neorautanin (C22H22O6)

Structural Information

Molecular Formula

SMILES

CC1(CCC2=C(C3=C(C=C2O1)OCC4C3OC5=CC6=C(C=C45)OCO6)OC)C

InChI

InChI=1S/C22H22O6/c1-22(2)5-4-11-15(28-22)8-18-19(20(11)23-3)21-13(9-24-18)12-6-16-17(26-10-25-16)7-14(12)27-21/h6-8,13,21H,4-5,9-10H2,1-3H3

InChIKey

QQYQFSONAPRYKI-UHFFFAOYSA-N

Compound name

3-methoxy-7,7-dimethyl-8,12,18,20,24-pentaoxahexacyclo[12.10.0.02,11.04,9.015,23.017,21]tetracosa-2(11),3,9,15,17(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]+	383.14891	183.9
[M+Na]+	405.13085	193.5
[M-H]-	381.13435	194.9
[M+NH4]+	400.17545	199.4
[M+K]+	421.10479	194.5
[M+H-H2O]+	365.13889	179.3
[M+HCOO]-	427.13983	192.7
[M+CH3COO]-	441.15548	195.1
[M+Na-2H]-	403.11630	187.5
[M]+	382.14108	190.2
[M]-	382.14218	190.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.14891

183.9

[M+Na]+

405.13085

193.5

[M-H]-

381.13435

194.9

[M+NH4]+

400.17545

199.4

[M+K]+

421.10479

194.5

[M+H-H2O]+

365.13889

179.3

[M+HCOO]-

427.13983

192.7

[M+CH3COO]-

441.15548

195.1

[M+Na-2H]-

403.11630

187.5

[M]+

382.14108

190.2

[M]-

382.14218

190.2

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

Neorautanin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe