PubChemLite - Schembl1601972 (C29H40N2O8S)

Structural Information

Molecular Formula

SMILES

CC(CCC(=O)C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CCOC2)O)S(=O)(=O)C3=CC=C(C=C3)OC

InChI

InChI=1S/C29H40N2O8S/c1-21(9-10-22(2)32)18-31(40(35,36)26-13-11-24(37-3)12-14-26)19-28(33)27(17-23-7-5-4-6-8-23)30-29(34)39-25-15-16-38-20-25/h4-8,11-14,21,25,27-28,33H,9-10,15-20H2,1-3H3,(H,30,34)/t21?,25-,27-,28+/m0/s1

InChIKey

HNSCNUJCZIHJOM-ZRWUOUSXSA-N

Compound name

[(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methyl-5-oxohexyl)amino]-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]+	577.25783	237.2
[M+Na]+	599.23977	233.2
[M-H]-	575.24327	244.8
[M+NH4]+	594.28437	239.1
[M+K]+	615.21371	234.4
[M+H-H2O]+	559.24781	228.0
[M+HCOO]-	621.24875	246.6
[M+CH3COO]-	635.26440	255.8
[M+Na-2H]-	597.22522	232.4
[M]+	576.25000	242.9
[M]-	576.25110	242.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.25783

237.2

[M+Na]+

599.23977

233.2

[M-H]-

575.24327

244.8

[M+NH4]+

594.28437

239.1

[M+K]+

615.21371

234.4

[M+H-H2O]+

559.24781

228.0

[M+HCOO]-

621.24875

246.6

[M+CH3COO]-

635.26440

255.8

[M+Na-2H]-

597.22522

232.4

[M]+

576.25000

242.9

[M]-

576.25110

242.9

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

Schembl1601972

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe