PubChemLite - Verruculide a (C25H30O5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC2=C(C(=CC3=C2C[C@@H]4[C@@](O3)(CC[C@@H]5[C@@]4(C=CC(=O)C5(C)C)C)C)O)C(=O)O1

InChI

InChI=1S/C25H30O5/c1-13-10-15-14-11-19-24(4)8-7-20(27)23(2,3)18(24)6-9-25(19,5)30-17(14)12-16(26)21(15)22(28)29-13/h7-8,12-13,18-19,26H,6,9-11H2,1-5H3/t13-,18+,19+,24+,25+/m1/s1

InChIKey

KSQRSKKEHRYRCT-IZCXAEKASA-N

Compound name

(1S,6R,14S,17R,22S)-10-hydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,20-tetraene-8,19-dione

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	195.6
[M+Na]+	433.19854	204.5
[M-H]-	409.20204	201.6
[M+NH4]+	428.24314	213.0
[M+K]+	449.17248	201.8
[M+H-H2O]+	393.20658	186.0
[M+HCOO]-	455.20752	200.2
[M+CH3COO]-	469.22317	204.2
[M+Na-2H]-	431.18399	199.4
[M]+	410.20877	195.1
[M]-	410.20987	195.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.21660

195.6

[M+Na]+

433.19854

204.5

[M-H]-

409.20204

201.6

[M+NH4]+

428.24314

213.0

[M+K]+

449.17248

201.8

[M+H-H2O]+

393.20658

186.0

[M+HCOO]-

455.20752

200.2

[M+CH3COO]-

469.22317

204.2

[M+Na-2H]-

431.18399

199.4

[M]+

410.20877

195.1

[M]-

410.20987

195.1

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

Verruculide a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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