PubChemLite - Tyb1 (C35H43N3O6S3)

Structural Information

Molecular Formula

SMILES

CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)/C=C/[C@@H](CS(=O)C2=CC3=CC=CC=C3C=C2)NS(=O)(=O)C)O)S(=O)(=O)C4=CC=C(C=C4)N

InChI

InChI=1S/C35H43N3O6S3/c1-26(2)23-38(47(43,44)34-19-15-31(36)16-20-34)24-35(39)30(21-27-9-5-4-6-10-27)13-17-32(37-46(3,41)42)25-45(40)33-18-14-28-11-7-8-12-29(28)22-33/h4-20,22,26,30,32,35,37,39H,21,23-25,36H2,1-3H3/b17-13+/t30-,32-,35+,45?/m0/s1

InChIKey

WGAXKIBBLQOPDQ-OBBMFGNWSA-N

Compound name

4-amino-N-[(E,2S,3R,6S)-3-benzyl-2-hydroxy-6-(methanesulfonamido)-7-naphthalen-2-ylsulfinylhept-4-enyl]-N-(2-methylpropyl)benzenesulfonamide

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]+	698.23868	252.8
[M+Na]+	720.22062	248.2
[M-H]-	696.22412	255.8
[M+NH4]+	715.26522	249.3
[M+K]+	736.19456	242.3
[M+H-H2O]+	680.22866	243.0
[M+HCOO]-	742.22960	250.3
[M+CH3COO]-	756.24525	276.1
[M+Na-2H]-	718.20607	256.6
[M]+	697.23085	254.4
[M]-	697.23195	254.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

698.23868

252.8

[M+Na]+

720.22062

248.2

[M-H]-

696.22412

255.8

[M+NH4]+

715.26522

249.3

[M+K]+

736.19456

242.3

[M+H-H2O]+

680.22866

243.0

[M+HCOO]-

742.22960

250.3

[M+CH3COO]-

756.24525

276.1

[M+Na-2H]-

718.20607

256.6

[M]+

697.23085

254.4

[M]-

697.23195

254.4

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

Tyb1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe