PubChemLite - Verruculide c (C25H34O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC2=C(C(=CC(=C2C(=O)O1)O)O)C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C

InChI

InChI=1S/C25H34O4/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-20-21-14-19(5)29-25(28)24(21)23(27)15-22(20)26/h8,10,12,15,19,26-27H,6-7,9,11,13-14H2,1-5H3/b17-10+,18-12+/t19-/m1/s1

InChIKey

SEDUMZIDOXQAEK-NDHADCBJSA-N

Compound name

(3R)-6,8-dihydroxy-3-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3,4-dihydroisochromen-1-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]+	399.25298	201.5
[M+Na]+	421.23492	210.7
[M+NH4]+	416.27952	205.6
[M+K]+	437.20886	204.8
[M-H]-	397.23842	202.0
[M+Na-2H]-	419.22037	199.8
[M]+	398.24515	202.6
[M]-	398.24625	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.25298

201.5

[M+Na]+

421.23492

210.7

[M+NH4]+

416.27952

205.6

[M+K]+

437.20886

204.8

[M-H]-

397.23842

202.0

[M+Na-2H]-

419.22037

199.8

[M]+

398.24515

202.6

[M]-

398.24625

202.6

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

Verruculide c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe