CID 374321

Nsc651845

Structural Information

Molecular Formula
C41H47N7O14
SMILES
CC(C(=O)NC(CCC(=O)OC)C(=O)N)NC(=O)COC1C(C(OC(C1O)OC(=O)CCNC2=C3C(=NC4=CC=CC=C42)C=CC=C3[N+](=O)[O-])OCC5=CC=CC=C5)NC(=O)C
InChI
InChI=1S/C41H47N7O14/c1-22(39(55)47-28(38(42)54)16-17-31(51)58-3)44-30(50)21-59-37-35(45-23(2)49)40(60-20-24-10-5-4-6-11-24)62-41(36(37)53)61-32(52)18-19-43-34-25-12-7-8-13-26(25)46-27-14-9-15-29(33(27)34)48(56)57/h4-15,22,28,35-37,40-41,53H,16-21H2,1-3H3,(H2,42,54)(H,43,46)(H,44,50)(H,45,49)(H,47,55)
InChIKey
ZQWFCFYDDHUVMS-UHFFFAOYSA-N
Compound name
methyl 4-[2-[[2-[5-acetamido-3-hydroxy-2-[3-[(1-nitroacridin-9-yl)amino]propanoyloxy]-6-phenylmethoxyoxan-4-yl]oxyacetyl]amino]propanoylamino]-5-amino-5-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

861.3181 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 862.32538 274.0
[M+Na]+ 884.30732 274.9
[M-H]- 860.31082 277.5
[M+NH4]+ 879.35192 277.9
[M+K]+ 900.28126 269.9
[M+H-H2O]+ 844.31536 257.1
[M+HCOO]- 906.31630 278.5
[M+CH3COO]- 920.33195 281.2
[M+Na-2H]- 882.29277 313.9
[M]+ 861.31755 320.0
[M]- 861.31865 320.0
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.