CID 476063

3',4'-di-o-[n-(1-naphthyl)carbamoyl]-4-methyl-(+)-cis-khellactone

Structural Information

Molecular Formula
C37H30N2O7
SMILES
CC1=CC(=O)OC2=C1C=CC3=C2[C@H]([C@H](C(O3)(C)C)OC(=O)NC4=CC5=CC=CC=C5C=C4)OC(=O)NC6=CC7=CC=CC=C7C=C6
InChI
InChI=1S/C37H30N2O7/c1-21-18-30(40)43-32-28(21)16-17-29-31(32)33(44-35(41)38-26-14-12-22-8-4-6-10-24(22)19-26)34(37(2,3)46-29)45-36(42)39-27-15-13-23-9-5-7-11-25(23)20-27/h4-20,33-34H,1-3H3,(H,38,41)(H,39,42)/t33-,34-/m1/s1
InChIKey
XLJQSJSQFAMXMY-KKLWWLSJSA-N
Compound name
[(9R,10R)-4,8,8-trimethyl-9-(naphthalen-2-ylcarbamoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] N-naphthalen-2-ylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

614.2053 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.21258 248.6
[M+Na]+ 637.19452 254.4
[M-H]- 613.19802 261.6
[M+NH4]+ 632.23912 251.4
[M+K]+ 653.16846 253.7
[M+H-H2O]+ 597.20256 232.6
[M+HCOO]- 659.20350 260.9
[M+CH3COO]- 673.21915 253.8
[M+Na-2H]- 635.17997 252.8
[M]+ 614.20475 253.9
[M]- 614.20585 253.9
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.