CID 386034

Nsc677597

Structural Information

Molecular Formula
C42H52N8O12
SMILES
CC(C(=O)NC(CCC(=O)NCCCNC1=C2C(=NC3=CC=CC=C31)C=CC=C2[N+](=O)[O-])C(=O)N)NC(=O)C(C)OC4C(C(OC(C4O)CO)OCC5=CC=CC=C5)NC(=O)C
InChI
InChI=1S/C42H52N8O12/c1-23(46-41(57)24(2)61-38-36(47-25(3)52)42(62-32(21-51)37(38)54)60-22-26-11-5-4-6-12-26)40(56)49-30(39(43)55)17-18-33(53)44-19-10-20-45-35-27-13-7-8-14-28(27)48-29-15-9-16-31(34(29)35)50(58)59/h4-9,11-16,23-24,30,32,36-38,42,51,54H,10,17-22H2,1-3H3,(H2,43,55)(H,44,53)(H,45,48)(H,46,57)(H,47,52)(H,49,56)
InChIKey
ZXLBOKLEIWEQLF-UHFFFAOYSA-N
Compound name
2-[2-[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]propanoylamino]-N'-[3-[(1-nitroacridin-9-yl)amino]propyl]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

860.3705 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 861.37778 275.3
[M+Na]+ 883.35972 276.4
[M-H]- 859.36322 278.4
[M+NH4]+ 878.40432 279.4
[M+K]+ 899.33366 273.1
[M+H-H2O]+ 843.36776 258.1
[M+HCOO]- 905.36870 279.9
[M+CH3COO]- 919.38435 282.5
[M+Na-2H]- 881.34517 317.7
[M]+ 860.36995 323.5
[M]- 860.37105 323.5
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.