CID 388677

Nsc683695

Structural Information

Molecular Formula
C44H56N8O13
SMILES
CC(C(=O)NC(CCC(=O)NCCCCCNC1=C2C(=C(C=C1)[N+](=O)[O-])NC3=CC=CC=C3C2=O)C(=O)N)NC(=O)COC4C(C(OC(C4NC(=O)C)(C)OCC5=CC=CC=C5)CO)O
InChI
InChI=1S/C44H56N8O13/c1-25(48-35(56)24-63-40-39(58)33(22-53)65-44(3,41(40)49-26(2)54)64-23-27-12-6-4-7-13-27)43(60)51-31(42(45)59)17-19-34(55)47-21-11-5-10-20-46-30-16-18-32(52(61)62)37-36(30)38(57)28-14-8-9-15-29(28)50-37/h4,6-9,12-16,18,25,31,33,39-41,46,53,58H,5,10-11,17,19-24H2,1-3H3,(H2,45,59)(H,47,55)(H,48,56)(H,49,54)(H,50,57)(H,51,60)
InChIKey
KOGMQMFXOGAMFW-UHFFFAOYSA-N
Compound name
2-[2-[[2-[3-acetamido-5-hydroxy-6-(hydroxymethyl)-2-methyl-2-phenylmethoxyoxan-4-yl]oxyacetyl]amino]propanoylamino]-N'-[5-[(4-nitro-9-oxo-10H-acridin-1-yl)amino]pentyl]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

904.39667 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 905.40395 278.3
[M+Na]+ 927.38589 279.8
[M-H]- 903.38939 281.2
[M+NH4]+ 922.43049 282.2
[M+K]+ 943.35983 275.3
[M+H-H2O]+ 887.39393 261.5
[M+HCOO]- 949.39487 282.6
[M+CH3COO]- 963.41052 285.2
[M+Na-2H]- 925.37134 320.8
[M]+ 904.39612 323.1
[M]- 904.39722 323.1
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.