CID 9929535

166882-70-8

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@](CCO1)(C2=CSC(=C2)SC3=CC4=C(C=C3)N(C(=O)C4)C)O

InChI

InChI=1S/C19H21NO3S2/c1-12-10-19(22,5-6-23-12)14-9-18(24-11-14)25-15-3-4-16-13(7-15)8-17(21)20(16)2/h3-4,7,9,11-12,22H,5-6,8,10H2,1-2H3/t12-,19+/m0/s1

InChIKey

MQLADKMVHOOVET-HXPMCKFVSA-N

Compound name

5-[4-[(2S,4R)-4-hydroxy-2-methyloxan-4-yl]thiophen-2-yl]sulfanyl-1-methyl-3H-indol-2-one

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 122
Patents: 375.09628 Da
Monoisotopic Mass: 2.8
XlogP (predicted)

Profile

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]+	376.10356	184.2
[M+Na]+	398.08550	193.5
[M-H]-	374.08900	193.0
[M+NH4]+	393.13010	201.1
[M+K]+	414.05944	188.9
[M+H-H2O]+	358.09354	180.2
[M+HCOO]-	420.09448	191.9
[M+CH3COO]-	434.11013	194.7
[M+Na-2H]-	396.07095	181.2
[M]+	375.09573	187.0
[M]-	375.09683	187.0

Literature stripe

Patent stripe