PubChemLite - Millettone (C22H18O6)

Structural Information

Molecular Formula

SMILES

CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC6=C(C=C5[C@@H]4C3=O)OCO6)C

InChI

InChI=1S/C22H18O6/c1-22(2)6-5-11-14(28-22)4-3-12-20(23)19-13-7-16-17(26-10-25-16)8-15(13)24-9-18(19)27-21(11)12/h3-8,18-19H,9-10H2,1-2H3/t18-,19+/m1/s1

InChIKey

TXNSUHKZCOMFPN-MOPGFXCFSA-N

Compound name

(1S,14S)-7,7-dimethyl-2,8,18,20,24-pentaoxahexacyclo[12.11.0.03,12.04,9.015,23.017,21]pentacosa-3(12),4(9),5,10,15,17(21),22-heptaen-13-one

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]+	379.11763	182.9
[M+Na]+	401.09957	192.9
[M-H]-	377.10307	193.8
[M+NH4]+	396.14417	196.5
[M+K]+	417.07351	193.9
[M+H-H2O]+	361.10761	175.1
[M+HCOO]-	423.10855	190.9
[M+CH3COO]-	437.12420	193.8
[M+Na-2H]-	399.08502	189.2
[M]+	378.10980	187.5
[M]-	378.11090	187.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.11763

182.9

[M+Na]+

401.09957

192.9

[M-H]-

377.10307

193.8

[M+NH4]+

396.14417

196.5

[M+K]+

417.07351

193.9

[M+H-H2O]+

361.10761

175.1

[M+HCOO]-

423.10855

190.9

[M+CH3COO]-

437.12420

193.8

[M+Na-2H]-

399.08502

189.2

[M]+

378.10980

187.5

[M]-

378.11090

187.5

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

Millettone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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