CID 498397

Nsc627744

Structural Information

Molecular Formula
C21H26N5O2
SMILES
C[N+]1=C2C=CC=C(C2=CC3=CC=CC=C31)CNC(CCCN=C(N)N)C(=O)O
InChI
InChI=1S/C21H25N5O2/c1-26-18-9-3-2-6-14(18)12-16-15(7-4-10-19(16)26)13-25-17(20(27)28)8-5-11-24-21(22)23/h2-4,6-7,9-10,12,17,25H,5,8,11,13H2,1H3,(H4-,22,23,24,27,28)/p+1
InChIKey
POYMNWJYVMWKKD-UHFFFAOYSA-O
Compound name
5-(diaminomethylideneamino)-2-[(10-methylacridin-10-ium-1-yl)methylamino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.20865 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.21593 188.8
[M+Na]+ 403.19787 192.8
[M-H]- 379.20137 191.7
[M+NH4]+ 398.24247 199.0
[M+K]+ 419.17181 182.7
[M+H-H2O]+ 363.20591 182.0
[M+HCOO]- 425.20685 209.0
[M+CH3COO]- 439.22250 224.8
[M+Na-2H]- 401.18332 195.4
[M]+ 380.20810 187.1
[M]- 380.20920 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.