PubChemLite - Schembl6303150 (C27H32N2O3S2)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@]1(CC(=C(C(=O)O1)SC2=CC3=C(C=C2C(C)(C)C)N=C(S3)N)O)CCC4=CC=CC=C4

InChI

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

InChIKey

QHFLQOVBDVWCIT-MHZLTWQESA-N

Compound name

(2S)-5-[(2-amino-5-tert-butyl-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	217.7
[M+Na]+	519.17464	225.2
[M-H]-	495.17814	225.3
[M+NH4]+	514.21924	227.1
[M+K]+	535.14858	219.1
[M+H-H2O]+	479.18268	210.9
[M+HCOO]-	541.18362	223.2
[M+CH3COO]-	555.19927	239.2
[M+Na-2H]-	517.16009	216.5
[M]+	496.18487	223.2
[M]-	496.18597	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.19270

217.7

[M+Na]+

519.17464

225.2

[M-H]-

495.17814

225.3

[M+NH4]+

514.21924

227.1

[M+K]+

535.14858

219.1

[M+H-H2O]+

479.18268

210.9

[M+HCOO]-

541.18362

223.2

[M+CH3COO]-

555.19927

239.2

[M+Na-2H]-

517.16009

216.5

[M]+

496.18487

223.2

[M]-

496.18597

223.2

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

Schembl6303150

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe