CID 13820026

Fontonamide

Structural Information

Molecular Formula
C20H22ClNO2
SMILES
C[C@]1(C=C2[C@H](C[C@H]1Cl)C(C3=C(C2=O)C(=CC=C3)NC=O)(C)C)C=C
InChI
InChI=1S/C20H22ClNO2/c1-5-20(4)10-12-14(9-16(20)21)19(2,3)13-7-6-8-15(22-11-23)17(13)18(12)24/h5-8,10-11,14,16H,1,9H2,2-4H3,(H,22,23)/t14-,16+,20+/m0/s1
InChIKey
NYBCSTOXOBMCIZ-YYFZDKIDSA-N
Compound name
N-[(6R,7R,10aR)-6-chloro-7-ethenyl-7,10,10-trimethyl-9-oxo-6,10a-dihydro-5H-anthracen-1-yl]formamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

343.1339 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.14118 176.7
[M+Na]+ 366.12312 187.4
[M-H]- 342.12662 182.1
[M+NH4]+ 361.16772 197.7
[M+K]+ 382.09706 180.2
[M+H-H2O]+ 326.13116 171.3
[M+HCOO]- 388.13210 190.2
[M+CH3COO]- 402.14775 217.2
[M+Na-2H]- 364.10857 180.7
[M]+ 343.13335 179.0
[M]- 343.13445 179.0
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

patents stripe