CID 138977813

Herquline c cation

Structural Information

Molecular Formula
C19H26N2O2
SMILES
CN1C[C@@H]2CC3=C[C@H]([C@H]4C=C(CCC4=O)C[C@H]1CN2)C(=O)CC3
InChI
InChI=1S/C19H26N2O2/c1-21-11-14-6-12-2-4-18(22)16(8-12)17-9-13(3-5-19(17)23)7-15(21)10-20-14/h8-9,14-17,20H,2-7,10-11H2,1H3/t14-,15-,16+,17+/m0/s1
InChIKey
IKEHAWAEPHQJSM-MWDXBVQZSA-N
Compound name
(1S,7R,8R,14S)-15-methyl-15,17-diazatetracyclo[12.2.2.13,7.18,12]icosa-3(20),12(19)-diene-6,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.19943 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.20671 179.5
[M+Na]+ 337.18865 178.9
[M-H]- 313.19215 164.1
[M+NH4]+ 332.23325 191.7
[M+K]+ 353.16259 176.4
[M+H-H2O]+ 297.19669 176.6
[M+HCOO]- 359.19763 175.9
[M+CH3COO]- 373.21328 181.5
[M+Na-2H]- 335.17410 183.2
[M]+ 314.19888 172.1
[M]- 314.19998 172.1
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.