PubChemLite - Schembl13345931 (C28H39N3O6S)

Structural Information

Molecular Formula

SMILES

CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@@H]2C[C@@H]3CCO[C@@H]3C2)O)S(=O)(=O)C4=CC=C(C=C4)N

InChI

InChI=1S/C28H39N3O6S/c1-19(2)17-31(38(34,35)24-10-8-22(29)9-11-24)18-26(32)25(14-20-6-4-3-5-7-20)30-28(33)37-23-15-21-12-13-36-27(21)16-23/h3-11,19,21,23,25-27,32H,12-18,29H2,1-2H3,(H,30,33)/t21-,23+,25-,26+,27+/m0/s1

InChIKey

KFUNUQZZJWGUMU-SJDFTCMESA-N

Compound name

[(3aS,5R,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

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]+	546.26328	228.1
[M+Na]+	568.24522	225.3
[M-H]-	544.24872	236.8
[M+NH4]+	563.28982	234.1
[M+K]+	584.21916	225.5
[M+H-H2O]+	528.25326	221.3
[M+HCOO]-	590.25420	237.9
[M+CH3COO]-	604.26985	252.9
[M+Na-2H]-	566.23067	223.8
[M]+	545.25545	229.6
[M]-	545.25655	229.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.26328

228.1

[M+Na]+

568.24522

225.3

[M-H]-

544.24872

236.8

[M+NH4]+

563.28982

234.1

[M+K]+

584.21916

225.5

[M+H-H2O]+

528.25326

221.3

[M+HCOO]-

590.25420

237.9

[M+CH3COO]-

604.26985

252.9

[M+Na-2H]-

566.23067

223.8

[M]+

545.25545

229.6

[M]-

545.25655

229.6

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

Schembl13345931

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe