CID 3069900

85462-88-0

Structural Information

Molecular Formula
C21H27NO6S
SMILES
COC1=C(C=C(C=C1)CCNCC(COC2=C(SC3=C2CCC3)C(=O)O)O)OC
InChI
InChI=1S/C21H27NO6S/c1-26-16-7-6-13(10-17(16)27-2)8-9-22-11-14(23)12-28-19-15-4-3-5-18(15)29-20(19)21(24)25/h6-7,10,14,22-23H,3-5,8-9,11-12H2,1-2H3,(H,24,25)
InChIKey
BCDBUZFKPMKUNG-UHFFFAOYSA-N
Compound name
3-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.1559 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.16318 199.4
[M+Na]+ 444.14512 205.4
[M+NH4]+ 439.18972 204.4
[M+K]+ 460.11906 203.2
[M-H]- 420.14862 200.1
[M+Na-2H]- 442.13057 200.0
[M]+ 421.15535 200.4
[M]- 421.15645 200.4
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.