PubChemLite - Cap-dependent endonuclease-in-1 (C27H22F2N2O6S)

Structural Information

Molecular Formula

SMILES

COC(=O)OCOC1=C2C(=O)C3(CC3)CN(N2C=CC1=O)[C@H]4C5=C(CSC6=CC=CC=C46)C(=C(C=C5)F)F

InChI

InChI=1S/C27H22F2N2O6S/c1-35-26(34)37-14-36-24-19(32)8-11-30-23(24)25(33)27(9-10-27)13-31(30)22-15-6-7-18(28)21(29)17(15)12-38-20-5-3-2-4-16(20)22/h2-8,11,22H,9-10,12-14H2,1H3/t22-/m0/s1

InChIKey

XNCHLCOISMLPJG-QFIPXVFZSA-N

Compound name

[1-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxospiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclopropane]-5-yl]oxymethyl methyl carbonate

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]+	541.12392	221.6
[M+Na]+	563.10586	230.2
[M-H]-	539.10936	227.7
[M+NH4]+	558.15046	224.7
[M+K]+	579.07980	228.9
[M+H-H2O]+	523.11390	211.3
[M+HCOO]-	585.11484	226.8
[M+CH3COO]-	599.13049	227.0
[M+Na-2H]-	561.09131	221.9
[M]+	540.11609	225.4
[M]-	540.11719	225.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.12392

221.6

[M+Na]+

563.10586

230.2

[M-H]-

539.10936

227.7

[M+NH4]+

558.15046

224.7

[M+K]+

579.07980

228.9

[M+H-H2O]+

523.11390

211.3

[M+HCOO]-

585.11484

226.8

[M+CH3COO]-

599.13049

227.0

[M+Na-2H]-

561.09131

221.9

[M]+

540.11609

225.4

[M]-

540.11719

225.4

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

Cap-dependent endonuclease-in-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe