CID 3679894

618431-96-2

Structural Information

Molecular Formula
C29H31N3O3S2
SMILES
CCC(C)C1=CC=C(C=C1)NC(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)OC
InChI
InChI=1S/C29H31N3O3S2/c1-4-18(2)19-9-11-20(12-10-19)30-25(33)17-36-29-31-27-26(23-7-5-6-8-24(23)37-27)28(34)32(29)21-13-15-22(35-3)16-14-21/h9-16,18H,4-8,17H2,1-3H3,(H,30,33)
InChIKey
XNDHJKREFYWUOR-UHFFFAOYSA-N
Compound name
N-(4-butan-2-ylphenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

533.18066 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.18794 224.5
[M+Na]+ 556.16988 231.2
[M-H]- 532.17338 232.3
[M+NH4]+ 551.21448 231.6
[M+K]+ 572.14382 223.5
[M+H-H2O]+ 516.17792 215.6
[M+HCOO]- 578.17886 231.2
[M+CH3COO]- 592.19451 230.8
[M+Na-2H]- 554.15533 222.7
[M]+ 533.18011 230.8
[M]- 533.18121 230.8
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.