5-epi-5-f2t-isop (C20H34O5)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C[C@H]1[C@@H](C[C@@H]([C@H]1/C=C/[C@@H](CCCC(=O)O)O)O)O

InChI

InChI=1S/C20H34O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15-,16-,17+,18-,19+/m1/s1

InChIKey

RZCPXIZGLPAGEV-NVWAOVOPSA-N

Compound name

(E,5R)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(Z)-oct-2-enyl]cyclopentyl]-5-hydroxyhept-6-enoic acid

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]+	355.247906	191.9
[M+Na]+	377.229848	193.4
[M-H]-	353.233354	188.1
[M+NH4]+	372.274453	203.9
[M+K]+	393.203788	188.0
[M+H-H2O]+	337.237890	186.1
[M+HCOO]-	399.238831	203.9
[M+CH3COO]-	413.254481	207.1
[M+Na-2H]-	375.215296	184.1
[M]+	354.24008142	190.8
[M]-	354.24117858	190.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

355.247906

191.9

[M+Na]+

377.229848

193.4

[M-H]-

353.233354

188.1

[M+NH4]+

372.274453

203.9

[M+K]+

393.203788

188.0

[M+H-H2O]+

337.237890

186.1

[M+HCOO]-

399.238831

203.9

[M+CH3COO]-

413.254481

207.1

[M+Na-2H]-

375.215296

184.1

[M]+

354.24008142

190.8

[M]-

354.24117858

190.8

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

5-epi-5-f2t-isop

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe