PubChemLite - Acyclic inhibitor 21 (C32H46N2O7S)

Structural Information

Molecular Formula

SMILES

CC(C)CN(C[C@H]([C@H](CCCCC=C)NC(=O)C1=C(C(=CC=C1)O)OCCCC=C)O)S(=O)(=O)C2=CC=C(C=C2)OC

InChI

InChI=1S/C32H46N2O7S/c1-6-8-10-11-15-28(33-32(37)27-14-13-16-29(35)31(27)41-21-12-9-7-2)30(36)23-34(22-24(3)4)42(38,39)26-19-17-25(40-5)18-20-26/h6-7,13-14,16-20,24,28,30,35-36H,1-2,8-12,15,21-23H2,3-5H3,(H,33,37)/t28-,30+/m0/s1

InChIKey

PZQYHDLWEHJYEA-MFMCTBQISA-N

Compound name

3-hydroxy-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]non-8-en-3-yl]-2-pent-4-enoxybenzamide

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]+	603.30983	246.9
[M+Na]+	625.29177	244.0
[M-H]-	601.29527	249.0
[M+NH4]+	620.33637	247.3
[M+K]+	641.26571	240.5
[M+H-H2O]+	585.29981	236.4
[M+HCOO]-	647.30075	255.8
[M+CH3COO]-	661.31640	264.6
[M+Na-2H]-	623.27722	240.0
[M]+	602.30200	254.6
[M]-	602.30310	254.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.30983

246.9

[M+Na]+

625.29177

244.0

[M-H]-

601.29527

249.0

[M+NH4]+

620.33637

247.3

[M+K]+

641.26571

240.5

[M+H-H2O]+

585.29981

236.4

[M+HCOO]-

647.30075

255.8

[M+CH3COO]-

661.31640

264.6

[M+Na-2H]-

623.27722

240.0

[M]+

602.30200

254.6

[M]-

602.30310

254.6

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

Acyclic inhibitor 21

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe