CID 54691142

Schembl7401555

Structural Information

Molecular Formula
C28H31NO5S
SMILES
CN(C1=CC=CC(=C1)C(C2CC2)C3=C(C4=C(CCCCCC4)OC3=O)O)S(=O)(=O)C5=CC=CC=C5
InChI
InChI=1S/C28H31NO5S/c1-29(35(32,33)22-12-5-4-6-13-22)21-11-9-10-20(18-21)25(19-16-17-19)26-27(30)23-14-7-2-3-8-15-24(23)34-28(26)31/h4-6,9-13,18-19,25,30H,2-3,7-8,14-17H2,1H3
InChIKey
BOHCZASDODBYDQ-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-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

493.1923 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.19958 171.1
[M+Na]+ 516.18152 174.8
[M-H]- 492.18502 176.8
[M+NH4]+ 511.22612 172.2
[M+K]+ 532.15546 174.4
[M+H-H2O]+ 476.18956 166.5
[M+HCOO]- 538.19050 176.4
[M+CH3COO]- 552.20615 174.1
[M+Na-2H]- 514.16697 170.5
[M]+ 493.19175 172.7
[M]- 493.19285 172.7
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.