CID 496694

Nsc697467

Structural Information

Molecular Formula
C44H54N8O12
SMILES
CC(=O)NC1C(C(C(OC1OCC2=CC=CC=C2)CO)O)OCC(=O)N3CCCC3C(=O)NC(CCC(=O)NCCCCNC4=C5C(=NC6=CC=CC=C64)C=CC=C5[N+](=O)[O-])C(=O)N
InChI
InChI=1S/C44H54N8O12/c1-26(54)48-39-41(40(57)34(23-53)64-44(39)63-24-27-11-3-2-4-12-27)62-25-36(56)51-22-10-17-33(51)43(59)50-31(42(45)58)18-19-35(55)46-20-7-8-21-47-38-28-13-5-6-14-29(28)49-30-15-9-16-32(37(30)38)52(60)61/h2-6,9,11-16,31,33-34,39-41,44,53,57H,7-8,10,17-25H2,1H3,(H2,45,58)(H,46,55)(H,47,49)(H,48,54)(H,50,59)
InChIKey
JXTKDWULFLGSMT-UHFFFAOYSA-N
Compound name
2-[[1-[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyacetyl]pyrrolidine-2-carbonyl]amino]-N'-[4-[(1-nitroacridin-9-yl)amino]butyl]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

886.3861 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 887.39338 275.7
[M+Na]+ 909.37532 278.0
[M-H]- 885.37882 277.1
[M+NH4]+ 904.41992 279.5
[M+K]+ 925.34926 276.5
[M+H-H2O]+ 869.38336 258.1
[M+HCOO]- 931.38430 279.9
[M+CH3COO]- 945.39995 282.6
[M+Na-2H]- 907.36077 310.3
[M]+ 886.38555 319.6
[M]- 886.38665 319.6
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.