CID 6439161

Leptocillin

Structural Information

Molecular Formula
C19H16N2O3
SMILES
COC1=CC=C(C=C1)/C=C(/C2(CC3(C2CC(=O)C=C3)O)[N+]#[C-])\[N+]#[C-]
InChI
InChI=1S/C19H16N2O3/c1-20-17(10-13-4-6-15(24-3)7-5-13)19(21-2)12-18(23)9-8-14(22)11-16(18)19/h4-10,16,23H,11-12H2,3H3/b17-10-
InChIKey
WUOCHBNTLPKWCP-YVLHZVERSA-N
Compound name
6-hydroxy-8-isocyano-8-[(Z)-1-isocyano-2-(4-methoxyphenyl)ethenyl]bicyclo[4.2.0]oct-4-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

19
Patents

320.1161 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.12338 194.4
[M+Na]+ 343.10532 202.5
[M-H]- 319.10882 197.0
[M+NH4]+ 338.14992 200.8
[M+K]+ 359.07926 190.3
[M+H-H2O]+ 303.11336 183.0
[M+HCOO]- 365.11430 200.6
[M+CH3COO]- 379.12995 218.7
[M+Na-2H]- 341.09077 194.9
[M]+ 320.11555 187.1
[M]- 320.11665 187.1
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

patents stripe