PubChemLite - Sy110 (C25H30F2N4O5S)

Structural Information

Molecular Formula

SMILES

COC[C@H](C(=O)N[C@H](CC1=CC=CC=C1)C(=O)C(=O)NCC2=NC=CS2)NC(=O)C3CCCC(C3)(F)F

InChI

InChI=1S/C25H30F2N4O5S/c1-36-15-19(31-22(33)17-8-5-9-25(26,27)13-17)23(34)30-18(12-16-6-3-2-4-7-16)21(32)24(35)29-14-20-28-10-11-37-20/h2-4,6-7,10-11,17-19H,5,8-9,12-15H2,1H3,(H,29,35)(H,30,34)(H,31,33)/t17?,18-,19-/m1/s1

InChIKey

IGYBDBUREWZAAX-OMKBGSMGSA-N

Compound name

N-[(2R)-1-[[(2R)-3,4-dioxo-1-phenyl-4-(1,3-thiazol-2-ylmethylamino)butan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-3,3-difluorocyclohexane-1-carboxamide

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]+	537.19778	221.1
[M+Na]+	559.17972	218.6
[M-H]-	535.18322	224.2
[M+NH4]+	554.22432	226.3
[M+K]+	575.15366	216.3
[M+H-H2O]+	519.18776	210.3
[M+HCOO]-	581.18870	229.9
[M+CH3COO]-	595.20435	249.3
[M+Na-2H]-	557.16517	216.0
[M]+	536.18995	218.2
[M]-	536.19105	218.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.19778

221.1

[M+Na]+

559.17972

218.6

[M-H]-

535.18322

224.2

[M+NH4]+

554.22432

226.3

[M+K]+

575.15366

216.3

[M+H-H2O]+

519.18776

210.3

[M+HCOO]-

581.18870

229.9

[M+CH3COO]-

595.20435

249.3

[M+Na-2H]-

557.16517

216.0

[M]+

536.18995

218.2

[M]-

536.19105

218.2

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

Sy110

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe