PubChemLite - Schembl49989 (C27H29FN4O6S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)CN2[C@@H]3[C@@H](C4CCC3CC4)C(=C(C2=O)C5=NS(=O)(=O)C6=C(N5)C=CC(=C6)NS(=O)(=O)C)O)F

InChI

InChI=1S/C27H29FN4O6S2/c1-14-11-15(3-9-19(14)28)13-32-24-17-6-4-16(5-7-17)22(24)25(33)23(27(32)34)26-29-20-10-8-18(30-39(2,35)36)12-21(20)40(37,38)31-26/h3,8-12,16-17,22,24,30,33H,4-7,13H2,1-2H3,(H,29,31)/t16?,17?,22-,24+/m1/s1

InChIKey

ULYSPASSQFVOSE-UGSPWLTQSA-N

Compound name

N-[3-[(2S,7R)-3-[(4-fluoro-3-methylphenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.2.02,7]dodec-5-en-5-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]methanesulfonamide

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]+	589.15853	223.2
[M+Na]+	611.14047	226.1
[M-H]-	587.14397	218.5
[M+NH4]+	606.18507	227.8
[M+K]+	627.11441	221.2
[M+H-H2O]+	571.14851	213.7
[M+HCOO]-	633.14945	212.9
[M+CH3COO]-	647.16510	224.3
[M+Na-2H]-	609.12592	232.7
[M]+	588.15070	226.6
[M]-	588.15180	226.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.15853

223.2

[M+Na]+

611.14047

226.1

[M-H]-

587.14397

218.5

[M+NH4]+

606.18507

227.8

[M+K]+

627.11441

221.2

[M+H-H2O]+

571.14851

213.7

[M+HCOO]-

633.14945

212.9

[M+CH3COO]-

647.16510

224.3

[M+Na-2H]-

609.12592

232.7

[M]+

588.15070

226.6

[M]-

588.15180

226.6

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

Schembl49989

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe