Verrucarin k (C27H34O8)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CCOC(=O)/C=C/C=C\C(=O)O[C@@H]2C[C@@H]3C(=C)[C@]2([C@]4(CCC(=C[C@H]4O3)C)COC(=O)[C@H]1O)C

InChI

InChI=1S/C27H34O8/c1-16-9-11-27-15-33-25(31)24(30)17(2)10-12-32-22(28)7-5-6-8-23(29)35-20-14-19(34-21(27)13-16)18(3)26(20,27)4/h5-8,13,17,19-21,24,30H,3,9-12,14-15H2,1-2,4H3/b7-5+,8-6-/t17-,19-,20-,21-,24+,26-,27-/m1/s1

InChIKey

TVDLZHBXZUICCI-DDXUFAKYSA-N

Compound name

(1R,3R,8R,12S,13R,18E,20Z,24R,25S)-12-hydroxy-5,13,25-trimethyl-26-methylidene-2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-11,17,22-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]+	487.232646	212.1
[M+Na]+	509.214588	217.4
[M-H]-	485.218094	216.9
[M+NH4]+	504.259193	219.5
[M+K]+	525.188528	218.9
[M+H-H2O]+	469.222630	211.2
[M+HCOO]-	531.223571	214.2
[M+CH3COO]-	545.239221	218.2
[M+Na-2H]-	507.200036	210.8
[M]+	486.22482142	209.6
[M]-	486.22591858	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.232646

212.1

[M+Na]+

509.214588

217.4

[M-H]-

485.218094

216.9

[M+NH4]+

504.259193

219.5

[M+K]+

525.188528

218.9

[M+H-H2O]+

469.222630

211.2

[M+HCOO]-

531.223571

214.2

[M+CH3COO]-

545.239221

218.2

[M+Na-2H]-

507.200036

210.8

[M]+

486.22482142

209.6

[M]-

486.22591858

209.6

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

Verrucarin k

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe