PubChemLite - Schembl6303070 (C27H32N2O3S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C2=C1N=C(S2)N)C(C)C)SC3=C(C[C@@](OC3=O)(CCC4=CC=CC=C4)C(C)C)O

InChI

InChI=1S/C27H32N2O3S2/c1-15(2)21-20(13-17(5)22-24(21)34-26(28)29-22)33-23-19(30)14-27(16(3)4,32-25(23)31)12-11-18-9-7-6-8-10-18/h6-10,13,15-16,30H,11-12,14H2,1-5H3,(H2,28,29)/t27-/m0/s1

InChIKey

DNDYGRBLMDZAPH-MHZLTWQESA-N

Compound name

(2S)-5-[(2-amino-4-methyl-7-propan-2-yl-1,3-benzothiazol-6-yl)sulfanyl]-4-hydroxy-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-6-one

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]+	497.19270	216.3
[M+Na]+	519.17464	223.8
[M-H]-	495.17814	224.0
[M+NH4]+	514.21924	225.6
[M+K]+	535.14858	217.6
[M+H-H2O]+	479.18268	209.3
[M+HCOO]-	541.18362	222.0
[M+CH3COO]-	555.19927	223.6
[M+Na-2H]-	517.16009	212.3
[M]+	496.18487	222.2
[M]-	496.18597	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.19270

216.3

[M+Na]+

519.17464

223.8

[M-H]-

495.17814

224.0

[M+NH4]+

514.21924

225.6

[M+K]+

535.14858

217.6

[M+H-H2O]+

479.18268

209.3

[M+HCOO]-

541.18362

222.0

[M+CH3COO]-

555.19927

223.6

[M+Na-2H]-

517.16009

212.3

[M]+

496.18487

222.2

[M]-

496.18597

222.2

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

Schembl6303070

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe