PubChemLite - Unii-np36wmm1pf (C25H23F7N2O4)

Structural Information

Molecular Formula

SMILES

C[C@H](COC1=CC(=C(C=C1)C(=O)N2CCC(/C(=C\C(=O)NCCO)/C3=C2C=CC(=C3)F)(F)F)C(F)(F)F)F

InChI

InChI=1S/C25H23F7N2O4/c1-14(26)13-38-16-3-4-17(20(11-16)25(30,31)32)23(37)34-8-6-24(28,29)19(12-22(36)33-7-9-35)18-10-15(27)2-5-21(18)34/h2-5,10-12,14,35H,6-9,13H2,1H3,(H,33,36)/b19-12-/t14-/m1/s1

InChIKey

VSXSHTIGQAUGMW-VCRXTVNUSA-N

Compound name

(2Z)-N-(2-hydroxyethyl)-2-[4,4,7-trifluoro-1-[4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetamide

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]+	549.16188	212.0
[M+Na]+	571.14382	218.0
[M-H]-	547.14732	209.4
[M+NH4]+	566.18842	217.5
[M+K]+	587.11776	217.3
[M+H-H2O]+	531.15186	199.2
[M+HCOO]-	593.15280	217.5
[M+CH3COO]-	607.16845	247.8
[M+Na-2H]-	569.12927	207.8
[M]+	548.15405	202.4
[M]-	548.15515	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.16188

212.0

[M+Na]+

571.14382

218.0

[M-H]-

547.14732

209.4

[M+NH4]+

566.18842

217.5

[M+K]+

587.11776

217.3

[M+H-H2O]+

531.15186

199.2

[M+HCOO]-

593.15280

217.5

[M+CH3COO]-

607.16845

247.8

[M+Na-2H]-

569.12927

207.8

[M]+

548.15405

202.4

[M]-

548.15515

202.4

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

Unii-np36wmm1pf

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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