PubChemLite - 155205-89-3 (C23H33NO4)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@@H]([C@H]([C@@H]1O)/C=C/[C@H](CCC2=CC=CC=C2)O)C/C=C\CCCC(=O)N)O

InChI

InChI=1S/C23H33NO4/c24-23(28)11-7-2-1-6-10-19-20(22(27)16-21(19)26)15-14-18(25)13-12-17-8-4-3-5-9-17/h1,3-6,8-9,14-15,18-22,25-27H,2,7,10-13,16H2,(H2,24,28)/b6-1-,15-14+/t18-,19+,20+,21-,22+/m0/s1

InChIKey

RAGQWYIPCPFTJC-KDACTHKWSA-N

Compound name

(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-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]+	388.24825	199.2
[M+Na]+	410.23019	200.1
[M-H]-	386.23369	199.6
[M+NH4]+	405.27479	209.5
[M+K]+	426.20413	193.7
[M+H-H2O]+	370.23823	191.6
[M+HCOO]-	432.23917	213.5
[M+CH3COO]-	446.25482	216.9
[M+Na-2H]-	408.21564	191.9
[M]+	387.24042	195.3
[M]-	387.24152	195.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

388.24825

199.2

[M+Na]+

410.23019

200.1

[M-H]-

386.23369

199.6

[M+NH4]+

405.27479

209.5

[M+K]+

426.20413

193.7

[M+H-H2O]+

370.23823

191.6

[M+HCOO]-

432.23917

213.5

[M+CH3COO]-

446.25482

216.9

[M+Na-2H]-

408.21564

191.9

[M]+

387.24042

195.3

[M]-

387.24152

195.3

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

155205-89-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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