PubChemLite - Anditomin (C25H30O5)

Structural Information

Molecular Formula

SMILES

C[C@]12C[C@@H]3C(=O)OC[C@]34C(=C)C(C1=O)[C@@H]5[C@@]4(C2)CC[C@@H]6[C@@]5(C=CC(=O)OC6(C)C)C

InChI

InChI=1S/C25H30O5/c1-13-17-18-23(5)8-7-16(26)30-21(2,3)15(23)6-9-24(18)11-22(4,19(17)27)10-14-20(28)29-12-25(13,14)24/h7-8,14-15,17-18H,1,6,9-12H2,2-5H3/t14-,15+,17?,18+,22-,23+,24+,25+/m1/s1

InChIKey

HWLYZRWDCDSFFO-VIJQBOBYSA-N

Compound name

(2S,3R,9R,12S,14R,16S,20S)-3,8,8,14-tetramethyl-21-methylidene-7,18-dioxahexacyclo[12.7.1.02,12.03,9.012,20.016,20]docos-4-ene-6,17,22-trione

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]+	411.21660	189.8
[M+Na]+	433.19854	198.9
[M-H]-	409.20204	197.6
[M+NH4]+	428.24314	214.0
[M+K]+	449.17248	192.1
[M+H-H2O]+	393.20658	183.8
[M+HCOO]-	455.20752	194.3
[M+CH3COO]-	469.22317	198.7
[M+Na-2H]-	431.18399	191.5
[M]+	410.20877	187.9
[M]-	410.20987	187.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.21660

189.8

[M+Na]+

433.19854

198.9

[M-H]-

409.20204

197.6

[M+NH4]+

428.24314

214.0

[M+K]+

449.17248

192.1

[M+H-H2O]+

393.20658

183.8

[M+HCOO]-

455.20752

194.3

[M+CH3COO]-

469.22317

198.7

[M+Na-2H]-

431.18399

191.5

[M]+

410.20877

187.9

[M]-

410.20987

187.9

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

Anditomin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe