CID 499681

Nsc696448

Structural Information

Molecular Formula
C27H35ClN6O4
SMILES
CC1=C2C=CC(=CC2=NC3=C1C=C(C=C3)OCCNC(=O)C(CCCN=C(N)N)NC(=O)OC(C)(C)C)Cl
InChI
InChI=1S/C27H35ClN6O4/c1-16-19-9-7-17(28)14-23(19)33-21-10-8-18(15-20(16)21)37-13-12-31-24(35)22(6-5-11-32-25(29)30)34-26(36)38-27(2,3)4/h7-10,14-15,22H,5-6,11-13H2,1-4H3,(H,31,35)(H,34,36)(H4,29,30,32)
InChIKey
JLEUZBQJBZMTOH-UHFFFAOYSA-N
Compound name
tert-butyl N-[1-[2-(6-chloro-9-methylacridin-2-yl)oxyethylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

542.24084 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.24812 232.1
[M+Na]+ 565.23006 235.0
[M-H]- 541.23356 235.7
[M+NH4]+ 560.27466 237.6
[M+K]+ 581.20400 231.9
[M+H-H2O]+ 525.23810 222.9
[M+HCOO]- 587.23904 246.7
[M+CH3COO]- 601.25469 264.7
[M+Na-2H]- 563.21551 233.6
[M]+ 542.24029 238.4
[M]- 542.24139 238.4
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.