PubChemLite - Ly3056480 (C23H28F3N3O4)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)N[C@H]1C2=C(C=C(C=C2)OC)N3CCC(C3=CC1=O)(C)C)NC(=O)CCC(F)(F)F

InChI

InChI=1S/C23H28F3N3O4/c1-13(27-19(31)7-8-23(24,25)26)21(32)28-20-15-6-5-14(33-4)11-16(15)29-10-9-22(2,3)18(29)12-17(20)30/h5-6,11-13,20H,7-10H2,1-4H3,(H,27,31)(H,28,32)/t13-,20-/m0/s1

InChIKey

YDLRPJWRFYDKKP-RBZFPXEDSA-N

Compound name

4,4,4-trifluoro-N-[(2S)-1-[[(6S)-9-methoxy-3,3-dimethyl-5-oxo-2,6-dihydro-1H-pyrrolo[1,2-a][1]benzazepin-6-yl]amino]-1-oxopropan-2-yl]butanamide

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]+	468.21048	203.1
[M+Na]+	490.19242	208.1
[M-H]-	466.19592	204.7
[M+NH4]+	485.23702	215.1
[M+K]+	506.16636	208.8
[M+H-H2O]+	450.20046	194.8
[M+HCOO]-	512.20140	214.7
[M+CH3COO]-	526.21705	240.3
[M+Na-2H]-	488.17787	201.9
[M]+	467.20265	199.8
[M]-	467.20375	199.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.21048

203.1

[M+Na]+

490.19242

208.1

[M-H]-

466.19592

204.7

[M+NH4]+

485.23702

215.1

[M+K]+

506.16636

208.8

[M+H-H2O]+

450.20046

194.8

[M+HCOO]-

512.20140

214.7

[M+CH3COO]-

526.21705

240.3

[M+Na-2H]-

488.17787

201.9

[M]+

467.20265

199.8

[M]-

467.20375

199.8

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

Ly3056480

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe