CID 386036

Nsc677599

Structural Information

Molecular Formula
C43H54N8O12
SMILES
CC(C(=O)NC(CCC(=O)NCCCCCNC1=C2C(=NC3=CC=CC=C31)C=CC=C2[N+](=O)[O-])C(=O)N)NC(=O)COC4C(C(OC(C4O)CO)OCC5=CC=CC=C5)NC(=O)C
InChI
InChI=1S/C43H54N8O12/c1-25(47-35(55)24-61-40-38(48-26(2)53)43(63-33(22-52)39(40)56)62-23-27-12-5-3-6-13-27)42(58)50-31(41(44)57)18-19-34(54)45-20-9-4-10-21-46-37-28-14-7-8-15-29(28)49-30-16-11-17-32(36(30)37)51(59)60/h3,5-8,11-17,25,31,33,38-40,43,52,56H,4,9-10,18-24H2,1-2H3,(H2,44,57)(H,45,54)(H,46,49)(H,47,55)(H,48,53)(H,50,58)
InChIKey
FCLWHDIQAVOPMW-UHFFFAOYSA-N
Compound name
2-[2-[[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyacetyl]amino]propanoylamino]-N'-[5-[(1-nitroacridin-9-yl)amino]pentyl]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

874.3861 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 875.39338 277.4
[M+Na]+ 897.37532 278.7
[M-H]- 873.37882 279.7
[M+NH4]+ 892.41992 281.2
[M+K]+ 913.34926 275.5
[M+H-H2O]+ 857.38336 260.4
[M+HCOO]- 919.38430 281.7
[M+CH3COO]- 933.39995 284.3
[M+Na-2H]- 895.36077 319.1
[M]+ 874.38555 323.8
[M]- 874.38665 323.8
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

patents stripe