PubChemLite - Nsc653420 (C33H31FN4O2S)

Structural Information

Molecular Formula

SMILES

CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)OC5=NC(=NC(=N5)C6=C7C=CC=CC7=C8N6CCS8)F

InChI

InChI=1S/C33H31FN4O2S/c1-3-33(39)15-13-26-23-10-8-19-18-20(9-11-21(19)22(23)12-14-32(26,33)2)40-31-36-28(35-30(34)37-31)27-24-6-4-5-7-25(24)29-38(27)16-17-41-29/h1,4-7,9,11,18,22-23,26,39H,8,10,12-17H2,2H3

InChIKey

VMUMMBTZBYJYLP-UHFFFAOYSA-N

Compound name

3-[[4-(2,3-dihydro-[1,3]thiazolo[2,3-a]isoindol-5-yl)-6-fluoro-1,3,5-triazin-2-yl]oxy]-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol

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]+	567.22243	231.1
[M+Na]+	589.20437	244.9
[M-H]-	565.20787	234.2
[M+NH4]+	584.24897	241.9
[M+K]+	605.17831	227.6
[M+H-H2O]+	549.21241	214.3
[M+HCOO]-	611.21335	228.9
[M+CH3COO]-	625.22900	234.8
[M+Na-2H]-	587.18982	223.7
[M]+	566.21460	226.4
[M]-	566.21570	226.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.22243

231.1

[M+Na]+

589.20437

244.9

[M-H]-

565.20787

234.2

[M+NH4]+

584.24897

241.9

[M+K]+

605.17831

227.6

[M+H-H2O]+

549.21241

214.3

[M+HCOO]-

611.21335

228.9

[M+CH3COO]-

625.22900

234.8

[M+Na-2H]-

587.18982

223.7

[M]+

566.21460

226.4

[M]-

566.21570

226.4

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

Nsc653420

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe