PubChemLite - Schembl49605 (C27H29FN4O7S2)

Structural Information

Molecular Formula

SMILES

COC1=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/C27H29FN4O7S2/c1-39-20-11-14(3-9-18(20)28)13-32-24-16-6-4-15(5-7-16)22(24)25(33)23(27(32)34)26-29-19-10-8-17(30-40(2,35)36)12-21(19)41(37,38)31-26/h3,8-12,15-16,22,24,30,33H,4-7,13H2,1-2H3,(H,29,31)/t15?,16?,22-,24+/m1/s1

InChIKey

AZNCPURONGKAJW-IWVOFYLRSA-N

Compound name

N-[3-[(2S,7R)-3-[(4-fluoro-3-methoxyphenyl)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]+	605.15348	224.8
[M+Na]+	627.13542	227.0
[M-H]-	603.13892	219.9
[M+NH4]+	622.18002	228.5
[M+K]+	643.10936	223.1
[M+H-H2O]+	587.14346	215.2
[M+HCOO]-	649.14440	214.5
[M+CH3COO]-	663.16005	225.6
[M+Na-2H]-	625.12087	235.0
[M]+	604.14565	229.5
[M]-	604.14675	229.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

605.15348

224.8

[M+Na]+

627.13542

227.0

[M-H]-

603.13892

219.9

[M+NH4]+

622.18002

228.5

[M+K]+

643.10936

223.1

[M+H-H2O]+

587.14346

215.2

[M+HCOO]-

649.14440

214.5

[M+CH3COO]-

663.16005

225.6

[M+Na-2H]-

625.12087

235.0

[M]+

604.14565

229.5

[M]-

604.14675

229.5

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

Schembl49605

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe