CID 495376

Nsc651846

Structural Information

Molecular Formula
C44H56N8O14
SMILES
CC(C(=O)NC(CCC(=O)OCCNCCCNC1=C2C(=C(C=C1)[N+](=O)[O-])NC3=CC=CC=C3C2=O)C(=O)N)NC(=O)C(C)OC4C(C(OC(C4O)CO)OCC5=CC=CC=C5)NC(=O)C
InChI
InChI=1S/C44H56N8O14/c1-24(48-43(60)25(2)65-40-37(49-26(3)54)44(66-33(22-53)39(40)57)64-23-27-10-5-4-6-11-27)42(59)51-31(41(45)58)15-17-34(55)63-21-20-46-18-9-19-47-30-14-16-32(52(61)62)36-35(30)38(56)28-12-7-8-13-29(28)50-36/h4-8,10-14,16,24-25,31,33,37,39-40,44,46-47,53,57H,9,15,17-23H2,1-3H3,(H2,45,58)(H,48,60)(H,49,54)(H,50,56)(H,51,59)
InChIKey
SKVUUYKBVPIVEC-UHFFFAOYSA-N
Compound name
2-[3-[(4-nitro-9-oxo-10H-acridin-1-yl)amino]propylamino]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

920.3916 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 921.39888 283.7
[M+Na]+ 943.38082 284.0
[M-H]- 919.38432 287.0
[M+NH4]+ 938.42542 287.3
[M+K]+ 959.35476 280.8
[M+H-H2O]+ 903.38886 266.5
[M+HCOO]- 965.38980 287.6
[M+CH3COO]- 979.40545 290.1
[M+Na-2H]- 941.36627 326.1
[M]+ 920.39105 328.6
[M]- 920.39215 328.6
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.