CID 11979632

[3-acetamido-4-[2-[[2-[[1-carbamoyl-4-[4-[(4-nitro-9-oxo-10h-acridin-1-yl)amino]butylamino]-4-oxo-butyl]amino]-1-methyl-2-oxo-ethyl]amino]-2-oxo-ethoxy]-5-hydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] benzoate

Structural Information

Molecular Formula
C42H50N8O14
SMILES
CC(C(=O)NC(CCC(=O)NCCCCNC1=C2C(=C(C=C1)[N+](=O)[O-])NC3=CC=CC=C3C2=O)C(=O)N)NC(=O)COC4C(C(OC(C4O)CO)OC(=O)C5=CC=CC=C5)NC(=O)C
InChI
InChI=1S/C42H50N8O14/c1-22(46-32(54)21-62-38-35(47-23(2)52)42(63-30(20-51)37(38)56)64-41(59)24-10-4-3-5-11-24)40(58)49-28(39(43)57)15-17-31(53)45-19-9-8-18-44-27-14-16-29(50(60)61)34-33(27)36(55)25-12-6-7-13-26(25)48-34/h3-7,10-14,16,22,28,30,35,37-38,42,44,51,56H,8-9,15,17-21H2,1-2H3,(H2,43,57)(H,45,53)(H,46,54)(H,47,52)(H,48,55)(H,49,58)
InChIKey
JRVLKOCFGRXXQS-UHFFFAOYSA-N
Compound name
[3-acetamido-4-[2-[[1-[[1-amino-5-[4-[(4-nitro-9-oxo-10H-acridin-1-yl)amino]butylamino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

890.34467 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 891.35195 276.9
[M+Na]+ 913.33389 277.1
[M-H]- 889.33739 280.2
[M+NH4]+ 908.37849 280.6
[M+K]+ 929.30783 274.2
[M+H-H2O]+ 873.34193 259.8
[M+HCOO]- 935.34287 281.0
[M+CH3COO]- 949.35852 283.6
[M+Na-2H]- 911.31934 319.1
[M]+ 890.34412 321.8
[M]- 890.34522 321.8
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

No patent data available for this compound.