PubChemLite - Millettosin (C22H18O7)

Structural Information

Molecular Formula

SMILES

CC1(C=CC2=C(O1)C=CC3=C2OC4COC5=CC6=C(C=C5C4(C3=O)O)OCO6)C

InChI

InChI=1S/C22H18O7/c1-21(2)6-5-11-14(29-21)4-3-12-19(11)28-18-9-25-15-8-17-16(26-10-27-17)7-13(15)22(18,24)20(12)23/h3-8,18,24H,9-10H2,1-2H3

InChIKey

UMORYJJPSIXKBM-UHFFFAOYSA-N

Compound name

14-hydroxy-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]+	395.11254	185.2
[M+Na]+	417.09448	195.7
[M-H]-	393.09798	195.1
[M+NH4]+	412.13908	199.4
[M+K]+	433.06842	197.0
[M+H-H2O]+	377.10252	177.2
[M+HCOO]-	439.10346	191.8
[M+CH3COO]-	453.11911	195.7
[M+Na-2H]-	415.07993	192.8
[M]+	394.10471	190.3
[M]-	394.10581	190.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.11254

185.2

[M+Na]+

417.09448

195.7

[M-H]-

393.09798

195.1

[M+NH4]+

412.13908

199.4

[M+K]+

433.06842

197.0

[M+H-H2O]+

377.10252

177.2

[M+HCOO]-

439.10346

191.8

[M+CH3COO]-

453.11911

195.7

[M+Na-2H]-

415.07993

192.8

[M]+

394.10471

190.3

[M]-

394.10581

190.3

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

Millettosin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe