CID 489622

Nsc697468

Structural Information

Molecular Formula
C45H58N8O12
SMILES
CC(C)C(C(=O)NC(CCC(=O)NCCCCNC1=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/C45H58N8O12/c1-25(2)37(52-43(59)26(3)64-41-39(49-27(4)55)45(65-34(23-54)40(41)57)63-24-28-13-6-5-7-14-28)44(60)51-32(42(46)58)19-20-35(56)47-21-10-11-22-48-38-29-15-8-9-16-30(29)50-31-17-12-18-33(36(31)38)53(61)62/h5-9,12-18,25-26,32,34,37,39-41,45,54,57H,10-11,19-24H2,1-4H3,(H2,46,58)(H,47,56)(H,48,50)(H,49,55)(H,51,60)(H,52,59)
InChIKey
ILJXPSQYBXCFCY-UHFFFAOYSA-N
Compound name
2-[[2-[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]-3-methylbutanoyl]amino]-N'-[4-[(1-nitroacridin-9-yl)amino]butyl]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

902.4174 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 903.42468 283.6
[M+Na]+ 925.40662 284.6
[M-H]- 901.41012 287.6
[M+NH4]+ 920.45122 287.9
[M+K]+ 941.38056 280.7
[M+H-H2O]+ 885.41466 265.9
[M+HCOO]- 947.41560 288.1
[M+CH3COO]- 961.43125 290.6
[M+Na-2H]- 923.39207 327.0
[M]+ 902.41685 333.4
[M]- 902.41795 333.4
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.