PubChemLite - Cintirorgon (C27H23F6NO6S)

Structural Information

Molecular Formula

SMILES

CC(C)(C[C@H]1CN(C2=C(O1)C=CC(=C2)C3=CC(=CC(=C3)F)OC(F)F)S(=O)(=O)C4=CC=CC(=C4)C(F)(F)F)C(=O)O

InChI

InChI=1S/C27H23F6NO6S/c1-26(2,24(35)36)13-20-14-34(41(37,38)21-5-3-4-17(11-21)27(31,32)33)22-10-15(6-7-23(22)39-20)16-8-18(28)12-19(9-16)40-25(29)30/h3-12,20,25H,13-14H2,1-2H3,(H,35,36)/t20-/m0/s1

InChIKey

GULSIMHVQYBADX-FQEVSTJZSA-N

Compound name

3-[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid

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]+	604.12233	224.4
[M+Na]+	626.10427	228.3
[M+NH4]+	621.14887	223.5
[M+K]+	642.07821	224.5
[M-H]-	602.10777	219.3
[M+Na-2H]-	624.08972	223.7
[M]+	603.11450	223.4
[M]-	603.11560	223.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.12233

224.4

[M+Na]+

626.10427

228.3

[M+NH4]+

621.14887

223.5

[M+K]+

642.07821

224.5

[M-H]-

602.10777

219.3

[M+Na-2H]-

624.08972

223.7

[M]+

603.11450

223.4

[M]-

603.11560

223.4

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

Cintirorgon

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe