CID 458004

2-[(1-nitro-9,10-dihydroacridin-9-yl)amino]ethyl 4-[2-[2-[3-acetamido-2-benzyloxy-5-hydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxo-pentanoate

Structural Information

Molecular Formula
C41H51N7O13
SMILES
CC(C(=O)NC(CCC(=O)OCCNC1C2=CC=CC=C2NC3=C1C(=CC=C3)[N+](=O)[O-])C(=O)N)NC(=O)C(C)OC4C(C(OC(C4O)CO)OCC5=CC=CC=C5)NC(=O)C
InChI
InChI=1S/C41H51N7O13/c1-22(44-40(55)23(2)60-37-35(45-24(3)50)41(61-31(20-49)36(37)52)59-21-25-10-5-4-6-11-25)39(54)47-29(38(42)53)16-17-32(51)58-19-18-43-34-26-12-7-8-13-27(26)46-28-14-9-15-30(33(28)34)48(56)57/h4-15,22-23,29,31,34-37,41,43,46,49,52H,16-21H2,1-3H3,(H2,42,53)(H,44,55)(H,45,50)(H,47,54)
InChIKey
KEDZKMORPUSJDV-UHFFFAOYSA-N
Compound name
2-[(1-nitro-9,10-dihydroacridin-9-yl)amino]ethyl 4-[2-[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

849.3545 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 850.36178 271.8
[M+Na]+ 872.34372 271.8
[M-H]- 848.34722 274.1
[M+NH4]+ 867.38832 275.1
[M+K]+ 888.31766 269.0
[M+H-H2O]+ 832.35176 254.7
[M+HCOO]- 894.35270 275.8
[M+CH3COO]- 908.36835 278.6
[M+Na-2H]- 870.32917 312.6
[M]+ 849.35395 315.4
[M]- 849.35505 315.4
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.