CID 494812

Nsc633093

Structural Information

Molecular Formula
C42H49N7O14
SMILES
CC(C(=O)NC(CCC(=O)N)C(=O)OCC1=CC=CC=C1)NC(=O)C(C)OC(C(C=O)NC(=O)C)C(C(COC(=O)CCNC2=C3C(=NC4=CC=CC=C42)C=CC=C3[N+](=O)[O-])O)O
InChI
InChI=1S/C42H49N7O14/c1-23(40(56)48-30(16-17-34(43)53)42(58)62-21-26-10-5-4-6-11-26)45-41(57)24(2)63-39(31(20-50)46-25(3)51)38(55)33(52)22-61-35(54)18-19-44-37-27-12-7-8-13-28(27)47-29-14-9-15-32(36(29)37)49(59)60/h4-15,20,23-24,30-31,33,38-39,52,55H,16-19,21-22H2,1-3H3,(H2,43,53)(H,44,47)(H,45,57)(H,46,51)(H,48,56)
InChIKey
RQYHZSZGMMPZJQ-UHFFFAOYSA-N
Compound name
benzyl 2-[2-[2-[2-acetamido-4,5-dihydroxy-6-[3-[(1-nitroacridin-9-yl)amino]propanoyloxy]-1-oxohexan-3-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

875.33374 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 876.34102 266.9
[M+Na]+ 898.32296 266.8
[M-H]- 874.32646 273.5
[M+NH4]+ 893.36756 271.2
[M+K]+ 914.29690 260.2
[M+H-H2O]+ 858.33100 246.5
[M+HCOO]- 920.33194 271.9
[M+CH3COO]- 934.34759 309.6
[M+Na-2H]- 896.30841 308.3
[M]+ 875.33319 319.1
[M]- 875.33429 319.1
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.