CID 388678

Nsc683696

Structural Information

Molecular Formula
C45H58N8O13
SMILES
CC(C(=O)NC(CCC(=O)NCCCCCNC1=C2C(=C(C=C1)[N+](=O)[O-])NC3=CC=CC=C3C2=O)C(=O)N)NC(=O)C(C)OC4C(C(OC(C4NC(=O)C)(C)OCC5=CC=CC=C5)CO)O
InChI
InChI=1S/C45H58N8O13/c1-25(49-44(61)26(2)65-40-39(58)34(23-54)66-45(4,41(40)50-27(3)55)64-24-28-13-7-5-8-14-28)43(60)52-32(42(46)59)18-20-35(56)48-22-12-6-11-21-47-31-17-19-33(53(62)63)37-36(31)38(57)29-15-9-10-16-30(29)51-37/h5,7-10,13-17,19,25-26,32,34,39-41,47,54,58H,6,11-12,18,20-24H2,1-4H3,(H2,46,59)(H,48,56)(H,49,61)(H,50,55)(H,51,57)(H,52,60)
InChIKey
JXJCLGDQUPBNPZ-UHFFFAOYSA-N
Compound name
2-[2-[2-[3-acetamido-5-hydroxy-6-(hydroxymethyl)-2-methyl-2-phenylmethoxyoxan-4-yl]oxypropanoylamino]propanoylamino]-N'-[5-[(4-nitro-9-oxo-10H-acridin-1-yl)amino]pentyl]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

918.41235 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 919.41963 281.5
[M+Na]+ 941.40157 282.8
[M-H]- 917.40507 285.2
[M+NH4]+ 936.44617 285.6
[M+K]+ 957.37551 278.0
[M+H-H2O]+ 901.40961 264.4
[M+HCOO]- 963.41055 285.9
[M+CH3COO]- 977.42620 288.4
[M+Na-2H]- 939.38702 324.8
[M]+ 918.41180 327.9
[M]- 918.41290 327.9
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.