CID 386035

Nsc677598

Structural Information

Molecular Formula
C45H56N8O12
SMILES
CC(=O)NC1C(C(C(OC1OCC2=CC=CC=C2)CO)O)OCC(=O)N3CCCC3C(=O)NC(CCC(=O)NCCCCCNC4=C5C(=NC6=CC=CC=C64)C=CC=C5[N+](=O)[O-])C(=O)N
InChI
InChI=1S/C45H56N8O12/c1-27(55)49-40-42(41(58)35(24-54)65-45(40)64-25-28-12-4-2-5-13-28)63-26-37(57)52-23-11-18-34(52)44(60)51-32(43(46)59)19-20-36(56)47-21-8-3-9-22-48-39-29-14-6-7-15-30(29)50-31-16-10-17-33(38(31)39)53(61)62/h2,4-7,10,12-17,32,34-35,40-42,45,54,58H,3,8-9,11,18-26H2,1H3,(H2,46,59)(H,47,56)(H,48,50)(H,49,55)(H,51,60)
InChIKey
XJIFATPTLBPJCK-UHFFFAOYSA-N
Compound name
2-[[1-[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyacetyl]pyrrolidine-2-carbonyl]amino]-N'-[5-[(1-nitroacridin-9-yl)amino]pentyl]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

900.4018 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 901.40908 278.4
[M+Na]+ 923.39102 280.6
[M-H]- 899.39452 279.8
[M+NH4]+ 918.43562 282.1
[M+K]+ 939.36496 279.0
[M+H-H2O]+ 883.39906 260.6
[M+HCOO]- 945.40000 282.5
[M+CH3COO]- 959.41565 285.1
[M+Na-2H]- 921.37647 313.1
[M]+ 900.40125 322.2
[M]- 900.40235 322.2
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.