PubChemLite - Schembl11988837 (C25H34N2O7S)

Structural Information

Molecular Formula

SMILES

CC(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)O

InChI

InChI=1S/C25H34N2O7S/c1-18(2)15-27(35(31,32)22-10-8-20(28)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)26-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,28-29H,12-17H2,1-2H3,(H,26,30)/t21-,23-,24+/m0/s1

InChIKey

CTTBKZDBXPLBFT-OEMFJLHTSA-N

Compound name

[(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)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]+	507.21596	218.7
[M+Na]+	529.19790	216.5
[M-H]-	505.20140	225.7
[M+NH4]+	524.24250	223.1
[M+K]+	545.17184	216.6
[M+H-H2O]+	489.20594	210.2
[M+HCOO]-	551.20688	228.6
[M+CH3COO]-	565.22253	240.2
[M+Na-2H]-	527.18335	215.6
[M]+	506.20813	221.2
[M]-	506.20923	221.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.21596

218.7

[M+Na]+

529.19790

216.5

[M-H]-

505.20140

225.7

[M+NH4]+

524.24250

223.1

[M+K]+

545.17184

216.6

[M+H-H2O]+

489.20594

210.2

[M+HCOO]-

551.20688

228.6

[M+CH3COO]-

565.22253

240.2

[M+Na-2H]-

527.18335

215.6

[M]+

506.20813

221.2

[M]-

506.20923

221.2

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

Schembl11988837

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe