59619-78-2 (C25H34O7)

Structural Information

Molecular Formula

SMILES

COC(=O)CCC/C=C\CC1[C@H](C(CC1O)O)/C=C/C2(OCCO2)COC3=CC=CC=C3

InChI

InChI=1S/C25H34O7/c1-29-24(28)12-8-3-2-7-11-20-21(23(27)17-22(20)26)13-14-25(31-15-16-32-25)18-30-19-9-5-4-6-10-19/h2,4-7,9-10,13-14,20-23,26-27H,3,8,11-12,15-18H2,1H3/b7-2-,14-13+/t20?,21-,22?,23?/m1/s1

InChIKey

HABBPJCMMSFYJB-LJJGBDBMSA-N

Compound name

methyl (Z)-7-[(2R)-3,5-dihydroxy-2-[(E)-2-[2-(phenoxymethyl)-1,3-dioxolan-2-yl]ethenyl]cyclopentyl]hept-5-enoate

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]+	447.237716	209.1
[M+Na]+	469.219658	210.6
[M-H]-	445.223164	215.8
[M+NH4]+	464.264263	219.0
[M+K]+	485.193598	208.4
[M+H-H2O]+	429.227700	203.0
[M+HCOO]-	491.228641	222.8
[M+CH3COO]-	505.244291	222.1
[M+Na-2H]-	467.205106	204.7
[M]+	446.22989142	211.5
[M]-	446.23098858	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.237716

209.1

[M+Na]+

469.219658

210.6

[M-H]-

445.223164

215.8

[M+NH4]+

464.264263

219.0

[M+K]+

485.193598

208.4

[M+H-H2O]+

429.227700

203.0

[M+HCOO]-

491.228641

222.8

[M+CH3COO]-

505.244291

222.1

[M+Na-2H]-

467.205106

204.7

[M]+

446.22989142

211.5

[M]-

446.23098858

211.5

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

59619-78-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe