CID 54689397

(s)-3-(2-amino-7-isopropyl-4-methyl-benzothiazol-6-ylsulfanyl)-4-hydroxy-6-[2-(4-hydroxyl-phenyl)-ethyl]-6-isopropyl-5,6-dihydro-pyran-2-one

Structural Information

Molecular Formula
C27H32N2O4S2
SMILES
CC1=CC(=C(C2=C1N=C(S2)N)C(C)C)SC3=C(C[C@@](OC3=O)(CCC4=CC=C(C=C4)O)C(C)C)O
InChI
InChI=1S/C27H32N2O4S2/c1-14(2)21-20(12-16(5)22-24(21)35-26(28)29-22)34-23-19(31)13-27(15(3)4,33-25(23)32)11-10-17-6-8-18(30)9-7-17/h6-9,12,14-15,30-31H,10-11,13H2,1-5H3,(H2,28,29)/t27-/m0/s1
InChIKey
SFRHBDJLEBJONQ-MHZLTWQESA-N
Compound name
(2S)-5-[(2-amino-4-methyl-7-propan-2-yl-1,3-benzothiazol-6-yl)sulfanyl]-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

512.18036 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.18764 218.6
[M+Na]+ 535.16958 225.8
[M-H]- 511.17308 225.2
[M+NH4]+ 530.21418 226.6
[M+K]+ 551.14352 219.8
[M+H-H2O]+ 495.17762 212.1
[M+HCOO]- 557.17856 222.9
[M+CH3COO]- 571.19421 225.3
[M+Na-2H]- 533.15503 214.4
[M]+ 512.17981 224.7
[M]- 512.18091 224.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.