PubChemLite - Srt3109 (C18H23F2N5O4S2)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@H](CO)O)NC1=CC(=NC(=N1)SCC2=C(C(=CC=C2)F)F)NS(=O)(=O)N3CCC3

InChI

InChI=1S/C18H23F2N5O4S2/c1-11(14(27)9-26)21-15-8-16(24-31(28,29)25-6-3-7-25)23-18(22-15)30-10-12-4-2-5-13(19)17(12)20/h2,4-5,8,11,14,26-27H,3,6-7,9-10H2,1H3,(H2,21,22,23,24)/t11-,14+/m1/s1

InChIKey

QVKPEMXUBULFBM-RISCZKNCSA-N

Compound name

N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[[(2R,3R)-3,4-dihydroxybutan-2-yl]amino]pyrimidin-4-yl]azetidine-1-sulfonamide

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]+	476.12325	202.1
[M+Na]+	498.10519	202.5
[M-H]-	474.10869	199.9
[M+NH4]+	493.14979	197.1
[M+K]+	514.07913	199.1
[M+H-H2O]+	458.11323	183.0
[M+HCOO]-	520.11417	202.6
[M+CH3COO]-	534.12982	234.3
[M+Na-2H]-	496.09064	199.8
[M]+	475.11542	208.3
[M]-	475.11652	208.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.12325

202.1

[M+Na]+

498.10519

202.5

[M-H]-

474.10869

199.9

[M+NH4]+

493.14979

197.1

[M+K]+

514.07913

199.1

[M+H-H2O]+

458.11323

183.0

[M+HCOO]-

520.11417

202.6

[M+CH3COO]-

534.12982

234.3

[M+Na-2H]-

496.09064

199.8

[M]+

475.11542

208.3

[M]-

475.11652

208.3

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

Srt3109

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe