PubChemLite - Sch-900229 (C21H21ClF2O6S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)CC[C@H]1[C@@H]2COC3=C(C=CC(=C3[C@@]2(CCO1)S(=O)(=O)C4=CC=C(C=C4)Cl)F)F

InChI

InChI=1S/C21H21ClF2O6S2/c1-31(25,26)11-8-18-15-12-30-20-17(24)7-6-16(23)19(20)21(15,9-10-29-18)32(27,28)14-4-2-13(22)3-5-14/h2-7,15,18H,8-12H2,1H3/t15-,18-,21-/m0/s1

InChIKey

AMXSRXZYBDALJG-XERREHJYSA-N

Compound name

(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-(2-methylsulfonylethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene

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]+	507.05088	209.5
[M+Na]+	529.03282	219.6
[M+NH4]+	524.07742	215.8
[M+K]+	545.00676	209.2
[M-H]-	505.03632	210.9
[M+Na-2H]-	527.01827	212.9
[M]+	506.04305	212.6
[M]-	506.04415	212.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.05088

209.5

[M+Na]+

529.03282

219.6

[M+NH4]+

524.07742

215.8

[M+K]+

545.00676

209.2

[M-H]-

505.03632

210.9

[M+Na-2H]-

527.01827

212.9

[M]+

506.04305

212.6

[M]-

506.04415

212.6

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

Sch-900229

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe