PubChemLite - Schembl7415572 (C27H33F2N3O4)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)C(CCC2=CC=CC=C2)(F)F)NC(=O)CNC(=O)C

InChI

InChI=1S/C27H33F2N3O4/c1-18(2)24(32-23(34)17-30-19(3)33)26(36)31-22(16-21-12-8-5-9-13-21)25(35)27(28,29)15-14-20-10-6-4-7-11-20/h4-13,18,22,24H,14-17H2,1-3H3,(H,30,33)(H,31,36)(H,32,34)/t22-,24-/m0/s1

InChIKey

UQETWSGRYALTSM-UPVQGACJSA-N

Compound name

(2S)-2-[(2-acetamidoacetyl)amino]-N-[(2S)-4,4-difluoro-3-oxo-1,6-diphenylhexan-2-yl]-3-methylbutanamide

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]+	502.25121	221.6
[M+Na]+	524.23315	219.2
[M-H]-	500.23665	223.2
[M+NH4]+	519.27775	225.7
[M+K]+	540.20709	217.0
[M+H-H2O]+	484.24119	210.1
[M+HCOO]-	546.24213	235.5
[M+CH3COO]-	560.25778	250.5
[M+Na-2H]-	522.21860	216.4
[M]+	501.24338	218.7
[M]-	501.24448	218.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.25121

221.6

[M+Na]+

524.23315

219.2

[M-H]-

500.23665

223.2

[M+NH4]+

519.27775

225.7

[M+K]+

540.20709

217.0

[M+H-H2O]+

484.24119

210.1

[M+HCOO]-

546.24213

235.5

[M+CH3COO]-

560.25778

250.5

[M+Na-2H]-

522.21860

216.4

[M]+

501.24338

218.7

[M]-

501.24448

218.7

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

Schembl7415572

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe