PubChemLite - Schembl5107113 (C30H43N3O9S)

Structural Information

Molecular Formula

SMILES

CC(C)(CCCCN)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OC2COCOC2)O)S(=O)(=O)C3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C30H43N3O9S/c1-30(2,12-6-7-13-31)19-33(43(36,37)24-10-11-27-28(15-24)41-21-40-27)16-26(34)25(14-22-8-4-3-5-9-22)32-29(35)42-23-17-38-20-39-18-23/h3-5,8-11,15,23,25-26,34H,6-7,12-14,16-21,31H2,1-2H3,(H,32,35)/t25-,26+/m0/s1

InChIKey

SCFMWDCQQVQIMJ-IZZNHLLZSA-N

Compound name

1,3-dioxan-5-yl N-[(2S,3R)-4-[(6-amino-2,2-dimethylhexyl)-(1,3-benzodioxol-5-ylsulfonyl)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]+	622.27928	242.5
[M+Na]+	644.26122	237.6
[M-H]-	620.26472	251.4
[M+NH4]+	639.30582	239.1
[M+K]+	660.23516	242.2
[M+H-H2O]+	604.26926	234.6
[M+HCOO]-	666.27020	247.1
[M+CH3COO]-	680.28585	266.1
[M+Na-2H]-	642.24667	244.7
[M]+	621.27145	247.3
[M]-	621.27255	247.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

622.27928

242.5

[M+Na]+

644.26122

237.6

[M-H]-

620.26472

251.4

[M+NH4]+

639.30582

239.1

[M+K]+

660.23516

242.2

[M+H-H2O]+

604.26926

234.6

[M+HCOO]-

666.27020

247.1

[M+CH3COO]-

680.28585

266.1

[M+Na-2H]-

642.24667

244.7

[M]+

621.27145

247.3

[M]-

621.27255

247.3

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

Schembl5107113

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe