CID 100206

Virantmycin

Structural Information

Molecular Formula
C19H26ClNO3
SMILES
CC(=C(C)CCC1(C(CC2=C(N1)C=CC(=C2)C(=O)O)Cl)COC)C
InChI
InChI=1S/C19H26ClNO3/c1-12(2)13(3)7-8-19(11-24-4)17(20)10-15-9-14(18(22)23)5-6-16(15)21-19/h5-6,9,17,21H,7-8,10-11H2,1-4H3,(H,22,23)
InChIKey
FWINDTDIQJWMLC-UHFFFAOYSA-N
Compound name
3-chloro-2-(3,4-dimethylpent-3-enyl)-2-(methoxymethyl)-3,4-dihydro-1H-quinoline-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

17
Patents

351.16013 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.16741 182.0
[M+Na]+ 374.14935 187.8
[M-H]- 350.15285 181.6
[M+NH4]+ 369.19395 196.5
[M+K]+ 390.12329 182.0
[M+H-H2O]+ 334.15739 176.8
[M+HCOO]- 396.15833 189.4
[M+CH3COO]- 410.17398 210.4
[M+Na-2H]- 372.13480 180.8
[M]+ 351.15958 182.9
[M]- 351.16068 182.9
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

patents stripe