CID 54688121

3-(cyclopropylphenylmethyl)-4-hydroxy-6-{[(3-{[(4-nitrophenyl)sulfonyl]amino}phenyl)methyl]propyl}pyran-2-one

Structural Information

Molecular Formula
C31H30N2O7S
SMILES
CCC(CC1=CC(=CC=C1)NS(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-])C3=CC(=C(C(=O)O3)C(C4CC4)C5=CC=CC=C5)O
InChI
InChI=1S/C31H30N2O7S/c1-2-21(28-19-27(34)30(31(35)40-28)29(23-11-12-23)22-8-4-3-5-9-22)17-20-7-6-10-24(18-20)32-41(38,39)26-15-13-25(14-16-26)33(36)37/h3-10,13-16,18-19,21,23,29,32,34H,2,11-12,17H2,1H3
InChIKey
LKNDZLXASZSWFD-UHFFFAOYSA-N
Compound name
N-[3-[2-[5-[cyclopropyl(phenyl)methyl]-4-hydroxy-6-oxopyran-2-yl]butyl]phenyl]-4-nitrobenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

574.17737 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.18465 216.3
[M+Na]+ 597.16659 218.2
[M-H]- 573.17009 229.6
[M+NH4]+ 592.21119 211.5
[M+K]+ 613.14053 210.3
[M+H-H2O]+ 557.17463 210.0
[M+HCOO]- 619.17557 230.3
[M+CH3COO]- 633.19122 247.4
[M+Na-2H]- 595.15204 220.2
[M]+ 574.17682 219.6
[M]- 574.17792 219.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.