6-hydroxyangolensic acid methyl ester (C27H34O8)

Structural Information

Molecular Formula

SMILES

C[C@@]12CCC3C(=C)[C@]1(CC(=O)O[C@H]2C4=COC=C4)O[C@@H]5[C@]3([C@H](C(C(=O)C5)(C)C)C(C(=O)OC)O)C

InChI

InChI=1S/C27H34O8/c1-14-16-7-9-25(4)22(15-8-10-33-13-15)34-19(29)12-27(14,25)35-18-11-17(28)24(2,3)21(26(16,18)5)20(30)23(31)32-6/h8,10,13,16,18,20-22,30H,1,7,9,11-12H2,2-6H3/t16?,18-,20?,21-,22-,25-,26-,27-/m0/s1

InChIKey

GOYZKWCPWBKPIG-RNKBQGBYSA-N

Compound name

methyl 2-[(1S,3S,7R,8R,12S,13S)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]-2-hydroxyacetate

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	206.6
[M+Na]+	509.214588	212.5
[M-H]-	485.218094	213.7
[M+NH4]+	504.259193	221.7
[M+K]+	525.188528	213.2
[M+H-H2O]+	469.222630	201.0
[M+HCOO]-	531.223571	208.3
[M+CH3COO]-	545.239221	240.8
[M+Na-2H]-	507.200036	207.6
[M]+	486.22482142	208.6
[M]-	486.22591858	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.232646

206.6

[M+Na]+

509.214588

212.5

[M-H]-

485.218094

213.7

[M+NH4]+

504.259193

221.7

[M+K]+

525.188528

213.2

[M+H-H2O]+

469.222630

201.0

[M+HCOO]-

531.223571

208.3

[M+CH3COO]-

545.239221

240.8

[M+Na-2H]-

507.200036

207.6

[M]+

486.22482142

208.6

[M]-

486.22591858

208.6

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

6-hydroxyangolensic acid methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe