PubChemLite - Millettin (C25H22O6)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C2C(=C(C3=C1OC4=C(C3=O)C5=C(O4)C=C(C=C5)O)O)C=CC(O2)(C)C)C

InChI

InChI=1S/C25H22O6/c1-12(2)5-7-16-22-15(9-10-25(3,4)31-22)20(27)19-21(28)18-14-8-6-13(26)11-17(14)29-24(18)30-23(16)19/h5-6,8-11,26-27H,7H2,1-4H3

InChIKey

ZRHZEZGNBCGSBJ-UHFFFAOYSA-N

Compound name

7,21-dihydroxy-17,17-dimethyl-14-(3-methylbut-2-enyl)-10,12,16-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),3(11),4(9),5,7,14,18,20-octaen-2-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]+	419.14891	200.9
[M+Na]+	441.13085	214.3
[M-H]-	417.13435	209.7
[M+NH4]+	436.17545	214.6
[M+K]+	457.10479	211.9
[M+H-H2O]+	401.13889	193.8
[M+HCOO]-	463.13983	214.8
[M+CH3COO]-	477.15548	212.1
[M+Na-2H]-	439.11630	205.5
[M]+	418.14108	211.5
[M]-	418.14218	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.14891

200.9

[M+Na]+

441.13085

214.3

[M-H]-

417.13435

209.7

[M+NH4]+

436.17545

214.6

[M+K]+

457.10479

211.9

[M+H-H2O]+

401.13889

193.8

[M+HCOO]-

463.13983

214.8

[M+CH3COO]-

477.15548

212.1

[M+Na-2H]-

439.11630

205.5

[M]+

418.14108

211.5

[M]-

418.14218

211.5

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

Millettin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe