PubChemLite - Verruculide c epoxide (C25H34O5)

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)/CC[C@H]3C(O3)(C)C

InChI

InChI=1S/C25H34O5/c1-15(7-6-8-16(2)10-12-22-25(4,5)30-22)9-11-18-19-13-17(3)29-24(28)23(19)21(27)14-20(18)26/h8-9,14,17,22,26-27H,6-7,10-13H2,1-5H3/b15-9+,16-8+/t17-,22+/m1/s1

InChIKey

XTABYFFFAONWLS-YDIHSEQDSA-N

Compound name

(3R)-5-[(2E,6E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl]-6,8-dihydroxy-3-methyl-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]+	415.24791	199.0
[M+Na]+	437.22985	206.4
[M-H]-	413.23335	205.3
[M+NH4]+	432.27445	204.9
[M+K]+	453.20379	203.1
[M+H-H2O]+	397.23789	192.8
[M+HCOO]-	459.23883	209.4
[M+CH3COO]-	473.25448	228.5
[M+Na-2H]-	435.21530	196.9
[M]+	414.24008	206.2
[M]-	414.24118	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.24791

199.0

[M+Na]+

437.22985

206.4

[M-H]-

413.23335

205.3

[M+NH4]+

432.27445

204.9

[M+K]+

453.20379

203.1

[M+H-H2O]+

397.23789

192.8

[M+HCOO]-

459.23883

209.4

[M+CH3COO]-

473.25448

228.5

[M+Na-2H]-

435.21530

196.9

[M]+

414.24008

206.2

[M]-

414.24118

206.2

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

Verruculide c epoxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe