CID 138977813

Herquline c

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]+ 315.206706 179.5
[M+Na]+ 337.188648 178.9
[M-H]- 313.192154 164.1
[M+NH4]+ 332.233253 191.7
[M+K]+ 353.162588 176.4
[M+H-H2O]+ 297.196690 176.6
[M+HCOO]- 359.197631 175.9
[M+CH3COO]- 373.213281 181.5
[M+Na-2H]- 335.174096 183.2
[M]+ 314.19888142 172.1
[M]- 314.19997858 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.