PubChemLite - Unii-4v7cn33o10 (C30H26ClFN2O5)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C(=O)N2CC[C@@]3(CCC(=C3)C(=O)O)CC4=CC=CC=C42)NC(=O)C5=C(C=CC(=C5)F)Cl

InChI

InChI=1S/C30H26ClFN2O5/c1-39-26-14-18(6-9-24(26)33-27(35)22-15-21(32)7-8-23(22)31)28(36)34-13-12-30(11-10-20(17-30)29(37)38)16-19-4-2-3-5-25(19)34/h2-9,14-15,17H,10-13,16H2,1H3,(H,33,35)(H,37,38)/t30-/m0/s1

InChIKey

ZHFPIMSXEZPRLC-PMERELPUSA-N

Compound name

(4R)-1-[4-[(2-chloro-5-fluorobenzoyl)amino]-3-methoxybenzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxylic 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]+	549.15868	225.5
[M+Na]+	571.14062	235.2
[M+NH4]+	566.18522	230.7
[M+K]+	587.11456	229.7
[M-H]-	547.14412	229.0
[M+Na-2H]-	569.12607	231.1
[M]+	548.15085	228.0
[M]-	548.15195	228.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.15868

225.5

[M+Na]+

571.14062

235.2

[M+NH4]+

566.18522

230.7

[M+K]+

587.11456

229.7

[M-H]-

547.14412

229.0

[M+Na-2H]-

569.12607

231.1

[M]+

548.15085

228.0

[M]-

548.15195

228.0

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

Unii-4v7cn33o10

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe