PubChemLite - Sar-150640 free base (C25H34N2O7S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=CC=C(C=C1)C2CCC(CC2)NC[C@@H](COC3=CC(=C(C=C3)O)NS(=O)(=O)C)O

InChI

InChI=1S/C25H34N2O7S/c1-3-33-25(30)19-6-4-17(5-7-19)18-8-10-20(11-9-18)26-15-21(28)16-34-22-12-13-24(29)23(14-22)27-35(2,31)32/h4-7,12-14,18,20-21,26-29H,3,8-11,15-16H2,1-2H3/t18?,20?,21-/m0/s1

InChIKey

WCPJDRQPTLGHOD-MNLRITNHSA-N

Compound name

ethyl 4-[4-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]cyclohexyl]benzoate

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	215.4
[M+Na]+	529.19790	214.9
[M-H]-	505.20140	220.2
[M+NH4]+	524.24250	219.1
[M+K]+	545.17184	211.6
[M+H-H2O]+	489.20594	205.7
[M+HCOO]-	551.20688	225.1
[M+CH3COO]-	565.22253	240.7
[M+Na-2H]-	527.18335	213.9
[M]+	506.20813	216.2
[M]-	506.20923	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.21596

215.4

[M+Na]+

529.19790

214.9

[M-H]-

505.20140

220.2

[M+NH4]+

524.24250

219.1

[M+K]+

545.17184

211.6

[M+H-H2O]+

489.20594

205.7

[M+HCOO]-

551.20688

225.1

[M+CH3COO]-

565.22253

240.7

[M+Na-2H]-

527.18335

213.9

[M]+

506.20813

216.2

[M]-

506.20923

216.2

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

Sar-150640 free base

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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