CID 12313196

(s)-neolitsine

Structural Information

Molecular Formula
C19H17NO4
SMILES
CN1CCC2=CC3=C(C4=C2C1CC5=CC6=C(C=C54)OCO6)OCO3
InChI
InChI=1S/C19H17NO4/c1-20-3-2-10-5-16-19(24-9-23-16)18-12-7-15-14(21-8-22-15)6-11(12)4-13(20)17(10)18/h5-7,13H,2-4,8-9H2,1H3
InChIKey
GKEOKAJRKHTDOS-UHFFFAOYSA-N
Compound name
13-methyl-5,7,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.04,8.016,23.018,22]tricosa-1(23),2,4(8),9,16,18(22)-hexaene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

323.11575 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.12303 166.7
[M+Na]+ 346.10497 175.6
[M-H]- 322.10847 175.0
[M+NH4]+ 341.14957 182.8
[M+K]+ 362.07891 175.0
[M+H-H2O]+ 306.11301 161.0
[M+HCOO]- 368.11395 176.3
[M+CH3COO]- 382.12960 178.1
[M+Na-2H]- 344.09042 170.7
[M]+ 323.11520 170.2
[M]- 323.11630 170.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.