PubChemLite - Cap-dependent endonuclease-in-3 (C29H25F2N3O7S)

Structural Information

Molecular Formula

SMILES

COC(=O)OCOC1=C2C(=O)N3CC4(CC4)OC[C@H]3N(N2C=CC1=O)[C@H]5C6=C(CSC7=CC=CC=C57)C(=C(C=C6)F)F

InChI

InChI=1S/C29H25F2N3O7S/c1-38-28(37)40-15-39-26-20(35)8-11-33-25(26)27(36)32-14-29(9-10-29)41-12-22(32)34(33)24-16-6-7-19(30)23(31)18(16)13-42-21-5-3-2-4-17(21)24/h2-8,11,22,24H,9-10,12-15H2,1H3/t22-,24+/m1/s1

InChIKey

IVHSRYSBKJOVJK-VWNXMTODSA-N

Compound name

[(3R)-2-[(11S)-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxospiro[5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-6,1'-cyclopropane]-11-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]+	598.14538	235.2
[M+Na]+	620.12732	243.1
[M-H]-	596.13082	240.5
[M+NH4]+	615.17192	234.3
[M+K]+	636.10126	242.7
[M+H-H2O]+	580.13536	223.1
[M+HCOO]-	642.13630	234.8
[M+CH3COO]-	656.15195	238.5
[M+Na-2H]-	618.11277	235.2
[M]+	597.13755	238.4
[M]-	597.13865	238.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

598.14538

235.2

[M+Na]+

620.12732

243.1

[M-H]-

596.13082

240.5

[M+NH4]+

615.17192

234.3

[M+K]+

636.10126

242.7

[M+H-H2O]+

580.13536

223.1

[M+HCOO]-

642.13630

234.8

[M+CH3COO]-

656.15195

238.5

[M+Na-2H]-

618.11277

235.2

[M]+

597.13755

238.4

[M]-

597.13865

238.4

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-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe