CID 1606496

4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl 6-{[(4-methylphenyl)sulfonyl]amino}hexanoate

Structural Information

Molecular Formula
C25H27NO6S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NCCCCCC(=O)OC2=CC3=C(C=C2)C4=C(CCC4)C(=O)O3
InChI
InChI=1S/C25H27NO6S/c1-17-9-12-19(13-10-17)33(29,30)26-15-4-2-3-8-24(27)31-18-11-14-21-20-6-5-7-22(20)25(28)32-23(21)16-18/h9-14,16,26H,2-8,15H2,1H3
InChIKey
QLIJCAJEHBUQLC-UHFFFAOYSA-N
Compound name
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 6-[(4-methylphenyl)sulfonylamino]hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.1559 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.16318 211.1
[M+Na]+ 492.14512 217.2
[M-H]- 468.14862 219.6
[M+NH4]+ 487.18972 221.6
[M+K]+ 508.11906 213.7
[M+H-H2O]+ 452.15316 203.6
[M+HCOO]- 514.15410 224.9
[M+CH3COO]- 528.16975 234.5
[M+Na-2H]- 490.13057 213.5
[M]+ 469.15535 219.2
[M]- 469.15645 219.2
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.