PubChemLite - Schembl8014088 (C38H49N3O7S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1OS(=O)(=O)N(C)C)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=CC=C3)C4=CC=C(C=C4)OCCN5CCNCC5)O

InChI

InChI=1S/C38H49N3O7S2/c1-27-24-34(31(37(2,3)4)25-33(27)48-50(44,45)40(5)6)49-35-32(42)26-38(47-36(35)43,17-16-28-10-8-7-9-11-28)29-12-14-30(15-13-29)46-23-22-41-20-18-39-19-21-41/h7-15,24-25,39,42H,16-23,26H2,1-6H3

InChIKey

MSMBFIYJLROWEO-UHFFFAOYSA-N

Compound name

[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-[4-(2-piperazin-1-ylethoxy)phenyl]-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] N,N-dimethylsulfamate

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]+	724.30848	263.7
[M+Na]+	746.29042	262.5
[M-H]-	722.29392	271.7
[M+NH4]+	741.33502	257.4
[M+K]+	762.26436	259.0
[M+H-H2O]+	706.29846	251.5
[M+HCOO]-	768.29940	261.1
[M+CH3COO]-	782.31505	278.4
[M+Na-2H]-	744.27587	263.9
[M]+	723.30065	266.6
[M]-	723.30175	266.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

724.30848

263.7

[M+Na]+

746.29042

262.5

[M-H]-

722.29392

271.7

[M+NH4]+

741.33502

257.4

[M+K]+

762.26436

259.0

[M+H-H2O]+

706.29846

251.5

[M+HCOO]-

768.29940

261.1

[M+CH3COO]-

782.31505

278.4

[M+Na-2H]-

744.27587

263.9

[M]+

723.30065

266.6

[M]-

723.30175

266.6

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

Schembl8014088

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe