CID 54685793

Chembl430097

Structural Information

Molecular Formula
C31H35NO5S
SMILES
C1CCCC2=C(CC1)C(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)N(CC5CC5)S(=O)(=O)C6=CC=CC=C6)O
InChI
InChI=1S/C31H35NO5S/c33-30-26-13-6-1-2-7-14-27(26)37-31(34)29(30)28(22-17-18-22)23-9-8-10-24(19-23)32(20-21-15-16-21)38(35,36)25-11-4-3-5-12-25/h3-5,8-12,19,21-22,28,33H,1-2,6-7,13-18,20H2
InChIKey
BEHHSTDHPRGBBC-UHFFFAOYSA-N
Compound name
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-N-(cyclopropylmethyl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

533.2236 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.23088 159.7
[M+Na]+ 556.21282 162.1
[M-H]- 532.21632 165.4
[M+NH4]+ 551.25742 158.1
[M+K]+ 572.18676 162.7
[M+H-H2O]+ 516.22086 156.2
[M+HCOO]- 578.22180 164.4
[M+CH3COO]- 592.23745 162.1
[M+Na-2H]- 554.19827 159.3
[M]+ 533.22305 161.8
[M]- 533.22415 161.8
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.