1163135-96-3 (C25H35NO4)

Structural Information

Molecular Formula

SMILES

CCNC(=O)CCC/C=C\C[C@H]1[C@H](C[C@H]([C@@H]1/C=C/C(=O)CCC2=CC=CC=C2)O)O

InChI

InChI=1S/C25H35NO4/c1-2-26-25(30)13-9-4-3-8-12-21-22(24(29)18-23(21)28)17-16-20(27)15-14-19-10-6-5-7-11-19/h3,5-8,10-11,16-17,21-24,28-29H,2,4,9,12-15,18H2,1H3,(H,26,30)/b8-3-,17-16+/t21-,22-,23+,24-/m1/s1

InChIKey

OZCBJWOYRKMMPF-QWPROEHNSA-N

Compound name

(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-oxo-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide

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]+	414.263896	206.5
[M+Na]+	436.245838	207.4
[M-H]-	412.249344	208.5
[M+NH4]+	431.290443	216.8
[M+K]+	452.219778	201.0
[M+H-H2O]+	396.253880	198.5
[M+HCOO]-	458.254821	222.5
[M+CH3COO]-	472.270471	224.1
[M+Na-2H]-	434.231286	199.8
[M]+	413.25607142	205.4
[M]-	413.25716858	205.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.263896

206.5

[M+Na]+

436.245838

207.4

[M-H]-

412.249344

208.5

[M+NH4]+

431.290443

216.8

[M+K]+

452.219778

201.0

[M+H-H2O]+

396.253880

198.5

[M+HCOO]-

458.254821

222.5

[M+CH3COO]-

472.270471

224.1

[M+Na-2H]-

434.231286

199.8

[M]+

413.25607142

205.4

[M]-

413.25716858

205.4

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

1163135-96-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe