CID 6444200

Unii-7rbx39d6ab

Structural Information

Molecular Formula
C21H26N2O3
SMILES
C/C=C/1\CN2CCC1C(C3=C(CC2)C4=CC=CC=C4N3C)C(=O)OCO
InChI
InChI=1S/C21H26N2O3/c1-3-14-12-23-10-8-15(14)19(21(25)26-13-24)20-17(9-11-23)16-6-4-5-7-18(16)22(20)2/h3-7,15,19,24H,8-13H2,1-2H3/b14-3+
InChIKey
FGSIDBXUJJPJAJ-LZWSPWQCSA-N
Compound name
hydroxymethyl (16Z)-16-ethylidene-4-methyl-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.19434 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.201616 213.5
[M+Na]+ 377.183558 211.2
[M-H]- 353.187064 212.2
[M+NH4]+ 372.228163 212.2
[M+K]+ 393.157498 211.5
[M+H-H2O]+ 337.191600 208.3
[M+HCOO]- 399.192541 212.4
[M+CH3COO]- 413.208191 212.6
[M+Na-2H]- 375.169006 212.8
[M]+ 354.19379142 212.3
[M]- 354.19488858 212.3
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

patents stripe