PubChemLite - Epoxyfarnesyl-5,7-dihydroxy-4,6-dimethylphthalide (C25H34O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(COC2=O)[C@@](C1=O)(C)C/C=C(\C)/CC/C=C(\C)/CC[C@H]3C(O3)(C)C)O

InChI

InChI=1S/C25H34O5/c1-15(10-11-19-24(4,5)30-19)8-7-9-16(2)12-13-25(6)18-14-29-23(28)20(18)21(26)17(3)22(25)27/h8,12,19,26H,7,9-11,13-14H2,1-6H3/b15-8+,16-12+/t19-,25+/m0/s1

InChIKey

LMEWWPPVVWLMGE-AWVRYUGRSA-N

Compound name

(4R)-4-[(2E,6E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl]-7-hydroxy-4,6-dimethyl-3H-2-benzofuran-1,5-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]+	415.24791	195.1
[M+Na]+	437.22985	203.8
[M-H]-	413.23335	202.9
[M+NH4]+	432.27445	205.3
[M+K]+	453.20379	200.9
[M+H-H2O]+	397.23789	191.8
[M+HCOO]-	459.23883	207.1
[M+CH3COO]-	473.25448	229.2
[M+Na-2H]-	435.21530	193.1
[M]+	414.24008	204.5
[M]-	414.24118	204.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.24791

195.1

[M+Na]+

437.22985

203.8

[M-H]-

413.23335

202.9

[M+NH4]+

432.27445

205.3

[M+K]+

453.20379

200.9

[M+H-H2O]+

397.23789

191.8

[M+HCOO]-

459.23883

207.1

[M+CH3COO]-

473.25448

229.2

[M+Na-2H]-

435.21530

193.1

[M]+

414.24008

204.5

[M]-

414.24118

204.5

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

Epoxyfarnesyl-5,7-dihydroxy-4,6-dimethylphthalide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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