PubChemLite - U 60257 (C26H35NO4)

Structural Information

Molecular Formula

SMILES

CCCCC[C@@H](C=C[C@H]1[C@@H](CC2=C1C=C(N2C3=CC=CC=C3)CCCCC(=O)O)O)O

InChI

InChI=1S/C26H35NO4/c1-2-3-5-13-21(28)15-16-22-23-17-20(12-8-9-14-26(30)31)27(24(23)18-25(22)29)19-10-6-4-7-11-19/h4,6-7,10-11,15-17,21-22,25,28-29H,2-3,5,8-9,12-14,18H2,1H3,(H,30,31)/t21-,22+,25+/m0/s1

InChIKey

CZIIGGQJILPHEU-SGIRGMQISA-N

Compound name

5-[(4R,5R)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-enyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[b]pyrrol-2-yl]pentanoic 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]+	426.26390	210.1
[M+Na]+	448.24584	213.0
[M-H]-	424.24934	211.5
[M+NH4]+	443.29044	221.2
[M+K]+	464.21978	206.4
[M+H-H2O]+	408.25388	202.7
[M+HCOO]-	470.25482	223.4
[M+CH3COO]-	484.27047	223.3
[M+Na-2H]-	446.23129	202.6
[M]+	425.25607	211.7
[M]-	425.25717	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.26390

210.1

[M+Na]+

448.24584

213.0

[M-H]-

424.24934

211.5

[M+NH4]+

443.29044

221.2

[M+K]+

464.21978

206.4

[M+H-H2O]+

408.25388

202.7

[M+HCOO]-

470.25482

223.4

[M+CH3COO]-

484.27047

223.3

[M+Na-2H]-

446.23129

202.6

[M]+

425.25607

211.7

[M]-

425.25717

211.7

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

U 60257

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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