PubChemLite - Phomoarcherin a (C23H30O5)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H](C([C@@H]1CC[C@]3([C@@H]2CC4=C(C=C5C(=C4O3)COC5=O)O)C)(C)C)O

InChI

InChI=1S/C23H30O5/c1-21(2)16-5-8-23(4)17(22(16,3)7-6-18(21)25)10-13-15(24)9-12-14(19(13)28-23)11-27-20(12)26/h9,16-18,24-25H,5-8,10-11H2,1-4H3/t16-,17+,18-,22-,23-/m0/s1

InChIKey

WHXNYSBXVSPILE-FKQDBXSBSA-N

Compound name

(1S,13R,14S,17S,19R)-10,17-dihydroxy-1,14,18,18-tetramethyl-2,6-dioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3,8,10-trien-7-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]+	387.21660	190.2
[M+Na]+	409.19854	198.6
[M-H]-	385.20204	195.1
[M+NH4]+	404.24314	209.9
[M+K]+	425.17248	195.0
[M+H-H2O]+	369.20658	183.7
[M+HCOO]-	431.20752	194.9
[M+CH3COO]-	445.22317	199.0
[M+Na-2H]-	407.18399	192.7
[M]+	386.20877	188.8
[M]-	386.20987	188.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.21660

190.2

[M+Na]+

409.19854

198.6

[M-H]-

385.20204

195.1

[M+NH4]+

404.24314

209.9

[M+K]+

425.17248

195.0

[M+H-H2O]+

369.20658

183.7

[M+HCOO]-

431.20752

194.9

[M+CH3COO]-

445.22317

199.0

[M+Na-2H]-

407.18399

192.7

[M]+

386.20877

188.8

[M]-

386.20987

188.8

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

Phomoarcherin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe