PubChemLite - Trichodimerol (C28H32O8)

Structural Information

Molecular Formula

SMILES

C/C=C/C=C/C(=C/1\C(=O)[C@@]2([C@]3(O[C@]4(C2/C(=C(\O)/C=C/C=C/C)/C(=O)[C@@]5([C@]4(O[C@]3(C15)C)O)C)C)O)C)/O

InChI

InChI=1S/C28H32O8/c1-7-9-11-13-15(29)17-19-23(3)22(32)18(16(30)14-12-10-8-2)20-24(4,21(17)31)28(34)25(19,5)35-27(23,33)26(20,6)36-28/h7-14,19-20,29-30,33-34H,1-6H3/b9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t19?,20?,23-,24-,25+,26+,27-,28-/m1/s1

InChIKey

OFOUJHGWJJEVMF-OLEYVRSRSA-N

Compound name

(1S,3R,4R,6E,8S,10R,11R,13E)-3,10-dihydroxy-6,13-bis[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,4,8,11-tetramethyl-2,9-dioxapentacyclo[8.4.0.03,8.04,14.07,11]tetradecane-5,12-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]+	497.21700	243.5
[M+Na]+	519.19894	247.8
[M-H]-	495.20244	241.8
[M+NH4]+	514.24354	252.1
[M+K]+	535.17288	244.6
[M+H-H2O]+	479.20698	240.3
[M+HCOO]-	541.20792	240.7
[M+CH3COO]-	555.22357	246.4
[M+Na-2H]-	517.18439	236.0
[M]+	496.20917	243.9
[M]-	496.21027	243.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.21700

243.5

[M+Na]+

519.19894

247.8

[M-H]-

495.20244

241.8

[M+NH4]+

514.24354

252.1

[M+K]+

535.17288

244.6

[M+H-H2O]+

479.20698

240.3

[M+HCOO]-

541.20792

240.7

[M+CH3COO]-

555.22357

246.4

[M+Na-2H]-

517.18439

236.0

[M]+

496.20917

243.9

[M]-

496.21027

243.9

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

Trichodimerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe