PubChemLite - Chembl112992 (C25H28F2N2O5S)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O)NC(=O)C(C1=CC=CC=C1)SC2=CC=CC=C2

InChI

InChI=1S/C25H28F2N2O5S/c1-15(2)13-19(23(31)28-18(14-20(26)27)21(30)25(33)34)29-24(32)22(16-9-5-3-6-10-16)35-17-11-7-4-8-12-17/h3-12,15,18-20,22H,13-14H2,1-2H3,(H,28,31)(H,29,32)(H,33,34)/t18-,19-,22?/m0/s1

InChIKey

VYXXNEGADRDFRX-NVPCEHRXSA-N

Compound name

(3S)-5,5-difluoro-3-[[(2S)-4-methyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]pentanoyl]amino]-2-oxopentanoic 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]+	507.17598	218.5
[M+Na]+	529.15792	215.6
[M-H]-	505.16142	218.4
[M+NH4]+	524.20252	222.0
[M+K]+	545.13186	213.2
[M+H-H2O]+	489.16596	207.5
[M+HCOO]-	551.16690	224.9
[M+CH3COO]-	565.18255	244.8
[M+Na-2H]-	527.14337	209.5
[M]+	506.16815	217.0
[M]-	506.16925	217.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.17598

218.5

[M+Na]+

529.15792

215.6

[M-H]-

505.16142

218.4

[M+NH4]+

524.20252

222.0

[M+K]+

545.13186

213.2

[M+H-H2O]+

489.16596

207.5

[M+HCOO]-

551.16690

224.9

[M+CH3COO]-

565.18255

244.8

[M+Na-2H]-

527.14337

209.5

[M]+

506.16815

217.0

[M]-

506.16925

217.0

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

Chembl112992

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe