CID 388675

Nsc683693

Structural Information

Molecular Formula
C33H37N5O10
SMILES
CC(=O)NC1C(C(C(OC1(C)OCC2=CC=CC=C2)CO)O)OCC(=O)NCCNC3=C4C(=C(C=C3)[N+](=O)[O-])NC5=CC=CC=C5C4=O
InChI
InChI=1S/C33H37N5O10/c1-19(40)36-32-31(30(43)25(16-39)48-33(32,2)47-17-20-8-4-3-5-9-20)46-18-26(41)35-15-14-34-23-12-13-24(38(44)45)28-27(23)29(42)21-10-6-7-11-22(21)37-28/h3-13,25,30-32,34,39,43H,14-18H2,1-2H3,(H,35,41)(H,36,40)(H,37,42)
InChIKey
PYUXDKASBUQJKM-UHFFFAOYSA-N
Compound name
2-[3-acetamido-5-hydroxy-6-(hydroxymethyl)-2-methyl-2-phenylmethoxyoxan-4-yl]oxy-N-[2-[(4-nitro-9-oxo-10H-acridin-1-yl)amino]ethyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

663.254 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 664.26128 236.4
[M+Na]+ 686.24322 242.0
[M-H]- 662.24672 236.0
[M+NH4]+ 681.28782 240.6
[M+K]+ 702.21716 235.2
[M+H-H2O]+ 646.25126 222.5
[M+HCOO]- 708.25220 242.2
[M+CH3COO]- 722.26785 269.9
[M+Na-2H]- 684.22867 270.1
[M]+ 663.25345 274.7
[M]- 663.25455 274.7
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.