PubChemLite - 1138395-09-1 (C26H37NO5)

Structural Information

Molecular Formula

SMILES

C1CC1CNC(=O)CCCC=CCC2C(CC(C2C=CC(COC3=CC=CC=C3)O)O)O

InChI

InChI=1S/C26H37NO5/c28-20(18-32-21-8-4-3-5-9-21)14-15-23-22(24(29)16-25(23)30)10-6-1-2-7-11-26(31)27-17-19-12-13-19/h1,3-6,8-9,14-15,19-20,22-25,28-30H,2,7,10-13,16-18H2,(H,27,31)

InChIKey

KVKRYMGBWCAHHK-UHFFFAOYSA-N

Compound name

N-(cyclopropylmethyl)-7-[3,5-dihydroxy-2-(3-hydroxy-4-phenoxybut-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]+	444.27446	199.2
[M+Na]+	466.25640	200.9
[M-H]-	442.25990	203.6
[M+NH4]+	461.30100	203.1
[M+K]+	482.23034	193.5
[M+H-H2O]+	426.26444	192.0
[M+HCOO]-	488.26538	214.1
[M+CH3COO]-	502.28103	227.6
[M+Na-2H]-	464.24185	193.8
[M]+	443.26663	200.6
[M]-	443.26773	200.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.27446

199.2

[M+Na]+

466.25640

200.9

[M-H]-

442.25990

203.6

[M+NH4]+

461.30100

203.1

[M+K]+

482.23034

193.5

[M+H-H2O]+

426.26444

192.0

[M+HCOO]-

488.26538

214.1

[M+CH3COO]-

502.28103

227.6

[M+Na-2H]-

464.24185

193.8

[M]+

443.26663

200.6

[M]-

443.26773

200.6

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

1138395-09-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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