PubChemLite - Cyclomorusin (C25H22O6)

Structural Information

Molecular Formula

SMILES

CC(=CC1C2=C(C3=C(O1)C=C(C=C3)O)OC4=C(C2=O)C(=CC5=C4C=CC(O5)(C)C)O)C

InChI

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

InChIKey

GDQXJMLXEYSICD-UHFFFAOYSA-N

Compound name

11,19-dihydroxy-7,7-dimethyl-15-(2-methylprop-1-enyl)-2,8,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-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]+	419.14891	200.9
[M+Na]+	441.13085	211.5
[M-H]-	417.13435	208.1
[M+NH4]+	436.17545	212.2
[M+K]+	457.10479	209.8
[M+H-H2O]+	401.13889	191.4
[M+HCOO]-	463.13983	209.6
[M+CH3COO]-	477.15548	210.3
[M+Na-2H]-	439.11630	205.7
[M]+	418.14108	206.3
[M]-	418.14218	206.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.14891

200.9

[M+Na]+

441.13085

211.5

[M-H]-

417.13435

208.1

[M+NH4]+

436.17545

212.2

[M+K]+

457.10479

209.8

[M+H-H2O]+

401.13889

191.4

[M+HCOO]-

463.13983

209.6

[M+CH3COO]-

477.15548

210.3

[M+Na-2H]-

439.11630

205.7

[M]+

418.14108

206.3

[M]-

418.14218

206.3

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

Cyclomorusin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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