CID 388679

Nsc683697

Structural Information

Molecular Formula
C43H54N8O13
SMILES
CC(C(=O)NC(CCC(=O)NCCCNC1=C2C(=C(C=C1)[N+](=O)[O-])NC3=CC=CC=C3C2=O)C(=O)N)NC(=O)C(C)OC4C(C(OC(C4NC(=O)C)(C)OCC5=CC=CC=C5)CO)O
InChI
InChI=1S/C43H54N8O13/c1-23(47-42(59)24(2)63-38-37(56)32(21-52)64-43(4,39(38)48-25(3)53)62-22-26-11-6-5-7-12-26)41(58)50-30(40(44)57)16-18-33(54)46-20-10-19-45-29-15-17-31(51(60)61)35-34(29)36(55)27-13-8-9-14-28(27)49-35/h5-9,11-15,17,23-24,30,32,37-39,45,52,56H,10,16,18-22H2,1-4H3,(H2,44,57)(H,46,54)(H,47,59)(H,48,53)(H,49,55)(H,50,58)
InChIKey
DVJNTEIJSKSGRN-UHFFFAOYSA-N
Compound name
2-[2-[2-[3-acetamido-5-hydroxy-6-(hydroxymethyl)-2-methyl-2-phenylmethoxyoxan-4-yl]oxypropanoylamino]propanoylamino]-N'-[3-[(4-nitro-9-oxo-10H-acridin-1-yl)amino]propyl]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

890.38104 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 891.38832 276.3
[M+Na]+ 913.37026 277.7
[M-H]- 889.37376 280.1
[M+NH4]+ 908.41486 280.4
[M+K]+ 929.34420 273.1
[M+H-H2O]+ 873.37830 259.4
[M+HCOO]- 935.37924 280.9
[M+CH3COO]- 949.39489 283.5
[M+Na-2H]- 911.35571 319.5
[M]+ 890.38049 322.9
[M]- 890.38159 322.9
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.